lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1
InChIKey: JQDBXOHJKFSLAO-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.41, ALogP 4.77, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: CJPSOUOLAPMNQT-GHMZBOCLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 294.3, ALogP 2.51, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1[nH]c2cc(F)ccc2c1[C@@H]1CNCC[C@H]1F
InChIKey: WSWLUEDPQUZWSK-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.39, ALogP 3.97, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CNCC[C@H]2F)cc1
InChIKey: HXEXYULSUCMWPN-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.35, ALogP 4.53, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1
InChIKey: OKPJEOSIUJHZFG-JKSUJKDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 2.47, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1
InChIKey: SAIIUQKGOHHUHH-LSDHHAIUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.36, ALogP 2.61, HBA 3, HBD 0, PSA 25.24, QED 0.85
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: NRTPJMXYAMIJHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 110.48 nM (pChEMBL 6.960000038146973)
Descriptors: MW 569.69, ALogP 5.16, HBA 6, HBD 6, PSA 171.39, QED 0.11
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: WLBRATSWGHWZND-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3cocc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: MISOKRMZLXAKLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PJYLAPUQQYSUKA-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 467.57, ALogP 5.39, HBA 5, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): CCc1c(C2=NC(C)(C)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KGGHJYABDWNPSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.78, ALogP 5.72, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): CCc1c(C2=NC3(CCC3)C(=O)N2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PYHFAECIDZYWNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 473.79, ALogP 5.86, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-SANMLTNESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCc2ccccc2)C1
InChIKey: DZMYQTJLGDPNDM-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 294.4, ALogP 2.51, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(-c3occc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GFQUGBZAHVGALJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.6, ALogP 4.73, HBA 6, HBD 6, PSA 178.74, QED 0.12
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(Cc3ccccc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: GEJPIBYDWDPPLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 548.64, ALogP 5.56, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)Cn2ccnc2)cc1)c1ccccc1
InChIKey: FTERNYMEXWLTAM-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.55, ALogP 4.27, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PKXSPUDURLLHHG-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.57, ALogP 3.85, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: JBJZIAHKSVQDAN-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.61, ALogP 4.71, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): CCc1c(C2=NC(C)(C)C(=O)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: USNWJHORIWPSKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in HEK293 cells assessed as inhibition of CP-55940-stimulated Eu-GTP binding
Measurement: EC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1
InChIKey: DUOFXVIBBHREMX-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 308.42, ALogP 2.9, HBA 3, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccc(F)cc2)C1
InChIKey: CUPLVGMPOUXCKN-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 326.42, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: RRKTZKIUPZVBMF-IBTVXLQLSA-N
Target: Taste receptor type 2 member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW0
Assay: Activity at human TAS2R10 expressed in HEK-293T-Galpha16-gustducin44 cells assessed as effect on calcium response by FLIPR assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.47, ALogP 2.11, HBA 5, HBD 0, PSA 51.24, QED 0.72
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FLIPR assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 426.49, ALogP 2.85, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OC)cc23)C(=O)O)cc1
InChIKey: QBMRYLHKTSDMJW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): C#CCN1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1
InChIKey: RHOJXZFJIKIOGA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in Wistar rat brain homogenates by Ellman's method
Measurement: IC50 = 42580 nM (pChEMBL 4.369999885559082)
Descriptors: MW 352.44, ALogP 2.05, HBA 5, HBD 0, PSA 48.91, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)C(C)=O)cc1)c1ccccc1
InChIKey: PWDPLHOKCYLVIC-RQZHXJHFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.58, ALogP 4.32, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: KUZBKIYSYFCFOT-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.64, ALogP 3.73, HBA 7, HBD 2, PSA 108.05, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccccc1
InChIKey: WIXHYLINPBKNTE-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.58, ALogP 4.04, HBA 6, HBD 2, PSA 90.98, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
InChIKey: QXWNDTWKOGDJMG-VHXPQNKSSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-BJKOFHAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 11999.99 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: NEDQYJFRGKHUBM-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 322.41, ALogP 2.54, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: AHYIHKOHMXQFAV-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.4, ALogP 2.68, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.59, ALogP 4.12, HBA 5, HBD 3, PSA 117.72, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(NC(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MJBOSKJANLJEQK-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 525.61, ALogP 3.59, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FGZHOGPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.49, ALogP 3.12, HBA 7, HBD 1, PSA 92.41, QED 0.58
Compound (SMILES): O=C(CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: NMIDWQFQCDTCMT-DOTOQJQBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.42, ALogP 3.07, HBA 4, HBD 0, PSA 42.31, QED 0.78
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C\c1c[nH]c2ncccc12
InChIKey: IDACMLAHOLNUAW-DHDCSXOGSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated phosphorylation of Mcm2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 334.4, ALogP 3.32, HBA 4, HBD 2, PSA 70.14, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JVXBUVJQTIKERQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 14.87 nM (pChEMBL 7.829999923706055)
Descriptors: MW 488.54, ALogP 3.98, HBA 5, HBD 5, PSA 154.6, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): NCCNC1CNCC1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YKPIVRMIFPFYRZ-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 260.38, ALogP 2.46, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: OLFYUUPVCGARIA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 486.57, ALogP 4.54, HBA 4, HBD 5, PSA 145.37, QED 0.22
Compound (SMILES): C=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: PREVZZBJVCTDTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 19.17 nM (pChEMBL 7.71999979019165)
Descriptors: MW 498.58, ALogP 4.7, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): C#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: RXGWTRRHEHZYJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50.24 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.54, ALogP 3.96, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIKey: QHKBORYIAAMNRV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.44, ALogP 2.69, HBA 6, HBD 1, PSA 109.33, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 192.24, ALogP 2.1, HBA 4, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): c1ccc(CCNc2ncnc3[nH]cnc23)cc1
InChIKey: GPGPFPKQCMKMDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)C(O)S(=O)(=O)[O-])cc2)cc1)C(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: QUKRUARISYJGLA-UHFFFAOYSA-L
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 430.41, ALogP 0.13, HBA 8, HBD 4, PSA 183.34, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCCc2ccc(Cl)cc2)c1
InChIKey: HWRHGOUNQXGWCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.96, ALogP 2.18, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS L337H mutant by hemoglobin capture assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): OC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-IECVIRLLSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): C[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GBQAQDYHLUTAGE-CQOGJGKDSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition of rat epididymis beta-mannosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): C=C(C)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: DKFBIZDHPKUBIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 498.58, ALogP 5.01, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): CC#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: FNPAYHPYLXUHPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.57, ALogP 4.35, HBA 4, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): C/C=C\Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: UHSOJTIMDDIBQO-PLNGDYQASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 512.61, ALogP 5.09, HBA 4, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): CCn1c(N)nc2ccccc21
InChIKey: AQOCOHSUICOLQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 161.21, ALogP 1.64, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: JBNABAJVIVYIDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.17, ALogP 3.97, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIKey: AYXWCPYBVSRVPO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of TNF-alpha-induced transcriptional activation treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs by luciferase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.88, ALogP 4.51, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FEOXLCSUKXTKKP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.44, ALogP 3.33, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IJLFPQDXCYIPKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZMGNVVUFDUOJQI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): Br.CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WUKVYEJUMZSHDS-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-AKZNPFCJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-ZQGJOIPISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-YSFPZDHXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-YLRKEXAFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-YSFPZDHXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: UUEPOYYXFQQVJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 480.52, ALogP 1.54, HBA 7, HBD 3, PSA 182.33, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: FKUXHXTYZGJMGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484, ALogP 2.68, HBA 5, HBD 3, PSA 139.19, QED 0.49
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: MJLVOIVXLAWOLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 528.45, ALogP 2.79, HBA 5, HBD 3, PSA 139.19, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIKey: NFDAXVLLAADPOQ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.41, ALogP 4.36, HBA 5, HBD 3, PSA 93.03, QED 0.36
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: MVWYIUZSZIETFZ-AWEZNQCLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-QMIVOQANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-QJFGALSTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-QMIVOQANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-FQKPHLNHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-ZGQBOVLHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor expressed in xenopus laevis oocytes by parallel oocyte electrophysiological assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)cc(O)c12
InChIKey: UKYMHVBZOSPIOA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 3.03, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CNc1ncc(C#Cc2ccccc2)cn1
InChIKey: QYULUNXYZOOROK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced response relative to glutamate
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 209.25, ALogP 1.92, HBA 3, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ncccn2)c1
InChIKey: GHGMWMJKRGZKMW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at mGlu3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
InChIKey: FUZMQNZACIFDBL-KYJUHHDHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 50 nM after 72 hrs by CCK8 assay (Rvb = 504.65 +/- 44.94 nM)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 652.79, ALogP 7.17, HBA 9, HBD 0, PSA 71.09, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)O)cc1
InChIKey: JUSNXCIZGYMOPC-HHHXNRCGSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nn2)cc1
InChIKey: BTASEPMAZPXBOD-KAECKJJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor expressed in xenopus laevis oocytes by parallel oocyte electrophysiological assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 266.35, ALogP 1.8, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: GTMRUYCIJSNXGB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor expressed in xenopus laevis oocytes by parallel oocyte electrophysiological assay
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.[Cl-]
InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): Br.COC(=O)C1=CCCN(C)C1
InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.7, HBA 4, HBD 3, PSA 87.46, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C(=O)N(C)C)cc1)c1ccccc1
InChIKey: DUZZUNRKDFGPSJ-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: PCMOPVSFMUOUFR-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZSZAAIMFYZCLFR-FAESNJTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nicotinic acetylcholine receptor expressed in xenopus laevis oocytes by parallel oocyte electrophysiological assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QAMSRCBRYCCTDQ-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 294.37, ALogP 4.25, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)c([C@@H]3CNCC[C@H]3F)c2c1
InChIKey: ITBKCDFUYADWSI-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from HEK cells expressing hERG voltage dependent IKr potassium channel Kv11.1
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: PAVYFSUMGRBRPZ-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69