lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NCc2ccco2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: LQRRIKFZOZBYKH-QPEQYQDCSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.31, ALogP 1.77, HBA 5, HBD 3, PSA 95.31, QED 0.64
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.656 nM (pChEMBL 9.180000305175781)
Descriptors: MW 548.64, ALogP 5.56, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: XSNFXGZIUUWXFB-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 412.47, ALogP 2.54, HBA 4, HBD 3, PSA 108.49, QED 0.49
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: XSNFXGZIUUWXFB-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.47, ALogP 2.54, HBA 4, HBD 3, PSA 108.49, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)Cn2ccnc2)cc1)c1ccccc1
InChIKey: FTERNYMEXWLTAM-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.61, ALogP 4.71, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cc1c(C2=NC(C)(C)C(=O)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YABALQKENOWPKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.78, ALogP 5.81, HBA 4, HBD 0, PSA 50.49, QED 0.49
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: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in HEK293 cells
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.81, ALogP 6.06, HBA 4, HBD 0, PSA 50.49, QED 0.46
Compound (SMILES): CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@@H]1C2=O
InChIKey: WLEUBRYSZJGDFY-AREMUKBSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.54, ALogP 4.34, HBA 6, HBD 0, PSA 74.39, QED 0.39
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 Farnesyltransferase in PSN-1 cells at 10 pM
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
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-XZOQPEGZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.42, ALogP 3.04, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): Cc1ccc(CCCN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
InChIKey: FRCAAXGFPONZPT-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.45, ALogP 3.21, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCc2cccnc2)C1
InChIKey: ACPMHGTYVSOREV-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.41, ALogP 2.3, HBA 4, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccccc2)C1
InChIKey: RGGAGOSFRSBJOB-RBUKOAKNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 322.45, ALogP 3.29, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): O=C1NC(NCc2cccs2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: RAPXTYXLLDTZAA-QPEQYQDCSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.38, ALogP 2.24, HBA 5, HBD 3, PSA 82.17, QED 0.65
Compound (SMILES): O=C1NC(NCCc2ccccc2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: RWMRJZAHVHGKAJ-WJDWOHSUSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.38, ALogP 2.22, HBA 4, HBD 3, PSA 82.17, QED 0.64
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: KOGUGDKKVKMGTR-ZROIWOOFSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.37, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: ZIXDURCOQNGZDY-WDZFZDKYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 267.29, ALogP 1.14, HBA 4, HBD 3, PSA 82.17, QED 0.71
Compound (SMILES): CC1CCC(NC2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CC1
InChIKey: QLZOCEGFZRVLQH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.4, ALogP 2.56, HBA 4, HBD 3, PSA 82.17, QED 0.74
Compound (SMILES): CC(C)(C)C1CCC(NC2=N/C(=C\c3c[nH]c4ncccc34)C(=O)N2)CC1
InChIKey: IVAVSBPJZOIEKP-BOPFTXTBSA-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.48, ALogP 3.58, HBA 4, HBD 3, PSA 82.17, QED 0.71
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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 394.47, ALogP 2.11, HBA 5, HBD 0, PSA 51.24, QED 0.72
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.49, ALogP 2.85, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-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 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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): CCc1c(C)nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc1C
InChIKey: LPYQUOWMJUJJOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.32, ALogP 4.74, HBA 4, HBD 0, PSA 46.09, QED 0.77
Compound (SMILES): CCCc1c(C)nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc1C
InChIKey: QQLPPOCPCMNQAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.34, ALogP 5.13, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CCCCc1c(C)nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc1C
InChIKey: IQSQIYKHMNUXGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 410.37, ALogP 5.52, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): C#CCN1CCN(Cc2ccc(OC(=O)N(C)C)c3ncccc23)CC1
InChIKey: RHOJXZFJIKIOGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@H](CC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-GOTSBHOMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3c(c2)[C@@H](CC3)N2CC[C@@H]1C2=O
InChIKey: KPRXKFKHZVTBIT-DNQXCXABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.52, ALogP 3.63, HBA 6, HBD 0, PSA 74.39, QED 0.53
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-BJKOFHAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCCCc2ccc(F)cc2)C1
InChIKey: UTSFKEFFICOBCY-ZWKOTPCHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.44, ALogP 3.43, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1
InChIKey: ILMNUQFYIARLST-GOEBONIOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.38, ALogP 2.15, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
InChIKey: OYDHYNPQPQRMCX-DZGCQCFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.37, ALogP 2.29, HBA 4, HBD 0, PSA 42.31, QED 0.81
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 340.4, ALogP 2.68, HBA 4, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): O=C1NC(NCC2CCCO2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: VHEWCQUGMUYUSP-QPEQYQDCSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.35, ALogP 1.16, HBA 5, HBD 3, PSA 91.4, QED 0.74
Compound (SMILES): O=C1NC(NCC2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: DKUVSRWULTVZNC-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.4, ALogP 2.56, HBA 4, HBD 3, PSA 82.17, QED 0.76
Compound (SMILES): O=C1NC(NCC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: HCNMNBFBHYZDDA-WSVATBPTSA-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.48, ALogP 3.2, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1
InChIKey: GLDLPXUQTGICFM-POHAHGRESA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 255.28, ALogP 1, HBA 4, HBD 3, PSA 82.17, QED 0.7
Compound (SMILES): CC(C)NC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1
InChIKey: RBSINHNSJICGGR-WDZFZDKYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 269.31, ALogP 1.39, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CCCCCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1
InChIKey: BBTZDIBKOZDFKN-LCYFTJDESA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 297.36, ALogP 2.17, HBA 4, HBD 3, PSA 82.17, QED 0.58
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
InChIKey: HGNHIFJNOKGSKI-WDYNHAJCSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 518.59, ALogP 4.12, HBA 5, HBD 3, PSA 117.72, QED 0.26
Compound (SMILES): CCCCCc1c(C)nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc1C
InChIKey: ZPKDAYYUAPUAPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 74390 nM (pChEMBL 4.130000114440918)
Descriptors: MW 424.4, ALogP 5.91, HBA 4, HBD 0, PSA 46.09, QED 0.54
Compound (SMILES): C=CCc1c(C)nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc1C
InChIKey: GUVAVZYIURBXFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.33, ALogP 4.91, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc(C)c1CCC#N
InChIKey: PRSPESWHXUCGRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.33, ALogP 4.64, HBA 5, HBD 0, PSA 69.88, QED 0.74
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc(C)c1Br
InChIKey: XZZXVTIXFNWICI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 433.16, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(NC(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MJBOSKJANLJEQK-DQSJHHFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 525.61, ALogP 3.59, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(NC(=O)CN(C)C)cc1)c1ccccc1
InChIKey: CMSQYYMTWHIKRA-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.53, ALogP 3.91, HBA 6, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: UEIQMVYRNFWKTR-FCQUAONHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 477.54, ALogP 3.8, HBA 6, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2=O)cc1)c1ccccc1
InChIKey: GOKDKIASNQUVBS-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.53, ALogP 4.53, HBA 5, HBD 2, PSA 87.74, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FGZHOGPDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 441.49, ALogP 3.12, HBA 7, HBD 1, PSA 92.41, QED 0.58
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: OBKQMZCTGOCMFK-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 9099.99 nM (pChEMBL 5.039999961853027)
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)c1ccccc1
InChIKey: MPPCNSREORBXQU-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 336.43, ALogP 2.93, HBA 4, HBD 0, PSA 42.31, QED 0.79
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.42, ALogP 3.07, HBA 4, HBD 0, PSA 42.31, QED 0.78
Compound (SMILES): NC(=O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: MRVHCCZFXHOQOT-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.3, ALogP -0.25, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): NC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: UVIFFDSUQKBWQX-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 261.32, ALogP 0.14, HBA 4, HBD 1, PSA 68.33, QED 0.84
Compound (SMILES): NS(=O)(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: PMXGBTXKWGGXHH-WDEREUQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 297.38, ALogP -0.44, HBA 5, HBD 1, PSA 85.4, QED 0.82
Compound (SMILES): CC(C)(C)CCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1
InChIKey: QHPPNQGMZBPMAC-LCYFTJDESA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.39, ALogP 2.42, HBA 4, HBD 3, PSA 82.17, QED 0.76
Compound (SMILES): O=C1NC(NCCO)=N/C1=C\c1c[nH]c2ncccc12
InChIKey: OIGWGLIBSOWNTB-POHAHGRESA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 271.28, ALogP -0.03, HBA 5, HBD 4, PSA 102.4, QED 0.59
Compound (SMILES): CCCCCCCNC1=N/C(=C\c2c[nH]c3ncccc23)C(=O)N1
InChIKey: OEQQSWVRHMZBCY-PTNGSMBKSA-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 325.42, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.54
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C\c1c[nH]c2ncccc12
InChIKey: IDACMLAHOLNUAW-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/cyclinA
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 334.4, ALogP 3.32, HBA 4, HBD 2, PSA 70.14, QED 0.72
Compound (SMILES): CC(C)NC1=NC(=O)/C(=C/c2c[nH]c3ncccc23)S1
InChIKey: XRZUKABSXOFDJQ-WDZFZDKYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 286.36, ALogP 2.53, HBA 4, HBD 2, PSA 70.14, QED 0.83
Compound (SMILES): O=C1N=C(NCc2ccco2)S/C1=C\c1c[nH]c2ncccc12
InChIKey: RSBPBMDZFOJWIH-QPEQYQDCSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.37, ALogP 2.92, HBA 5, HBD 2, PSA 83.28, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
InChIKey: AQASRZOCERRGBL-ROJLCIKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against IKr potassium channel
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 624.78, ALogP 6.76, HBA 8, HBD 1, PSA 72.86, QED 0.21
Compound (SMILES): CCOCCCCOc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: MHFFPFLMIZYTNJ-OIDHKYIRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of calmodulin-dependent phosphodiesterase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 708.9, ALogP 8.35, HBA 9, HBD 0, PSA 71.09, QED 0.15
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(O)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: JGVKSXDKYFNHKI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.52, ALogP 3.68, HBA 5, HBD 6, PSA 165.6, QED 0.22
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 488.54, ALogP 3.98, HBA 5, HBD 5, PSA 154.6, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(F)cc23)C(=O)O)cc1
InChIKey: QOGALZKFHQFSHT-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 430.46, ALogP 2.68, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1
InChIKey: YXUJHGQKTDWIHA-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 428.47, ALogP 2.25, HBA 5, HBD 4, PSA 128.72, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)cc1
InChIKey: KIWWTPJSIDMQDE-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 491.36, ALogP 3.31, HBA 4, HBD 3, PSA 108.49, QED 0.42
Compound (SMILES): CCc1c(C)nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc1C
InChIKey: WQDSRUPITCFRKZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.86, ALogP 4.23, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): CCCc1c(C)nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc1C
InChIKey: QJFNJWCJXPTLNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 379.89, ALogP 4.62, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): CCCCc1c(C)nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc1C
InChIKey: WRZXFUUMKKZNTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.92, ALogP 5.01, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CCCCCc1c(C)nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc1C
InChIKey: XJKQNVCPQXLGAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.94, ALogP 5.4, HBA 4, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): C=CCc1c(C)nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc1C
InChIKey: CQVMOHCSXRLXFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.87, ALogP 4.39, HBA 4, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: CUJMCPPBTUATEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.21, ALogP 0.62, HBA 3, HBD 0, PSA 70.95, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Oc1ccc2ccccc2c1C1NN=C(c2ccccc2)S1
InChIKey: QIHMPEZAXBQNBF-UHFFFAOYSA-N
Target: Methyl-CpG-binding domain protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBB5
Assay: Binding Assay: DNA binding assays using recombinant MBDs. To produce recombinant His6-tagged MBD polypeptides from human MBD2 (MBD2-MBD), MBD2-MBD cDNA was amplified from clone MGC-45084 (American Type Culture Collection), using PCR primers containing BamHI and EcoRI recognition sites (5'-GGATCCATGGAGAGCGGGAAGAGGATGGA-3' (SEQ ID NO:1) and 5'-GAATTCCATCTTTCCAGTTCTGAAGT-3' (SEQ ID NO:2)), and then introduced into pFBC6H, a modified pFastBac-1 baculovirus expression vector (Invitrogen), that had been linearized via cutting with EcoRI and XbaI. This pFB6H-MBD2 expression construct was used to transform DH10BacE. coli competent cells (Invitrogen) to form an MBD2 expression bacmid via site-specific transposition. The MBD2 expression bacmid was then transfected into Sf9 insect cells for production of recombinant MBD2 baculovirus particles, which were used to infect Sf9 cells (1 MOI, 48 hours) to generate recombinant MBD2 protein.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 306.39, ALogP 4.24, HBA 4, HBD 2, PSA 44.62, QED 0.74
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2)c2ccccc2c1=O
InChIKey: BGFHNOQFTJLVRK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay in presence of 0.05% BSA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.22, ALogP 2.88, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(C(=O)N(C)CCN(C)C)c1)c1ccccc1
InChIKey: NCJAXEGFYQIOET-QPLCGJKRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
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(\Nc1ccccc1)c1ccccc1
InChIKey: ILLAFQLVCWQSQA-MRCUWXFGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 4.41, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCN(C)CC1)c1ccccc1
InChIKey: NELGLGILOKCALP-MRCUWXFGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 2.98, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCC(NC(=O)CN(C)C)CC1)c1ccccc1
InChIKey: VNNLPVKYCNNSIE-IZHYLOQSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 2.87, HBA 6, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1
InChIKey: KYPUJSDJTKKTQO-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.9, ALogP 2.99, HBA 6, HBD 1, PSA 91.02, QED 0.6
Compound (SMILES): Cc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIKey: DEGBCQBDRINUIO-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 2.04, HBA 7, HBD 1, PSA 103.91, QED 0.62
Compound (SMILES): NCCNC1CNCC1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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 wild type rat nNOS by hemoglobin capture assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: AJBYZNVVKADIDA-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 0, PSA 42.31, QED 0.84
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]epibatidine from alpha4beta2 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 260.38, ALogP 2.46, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): Cl.Clc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: NLLHPPSMSXOWHV-UFIFRZAQSA-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 minus cerebellum membrane
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 223.71, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): C[C@H](NC1=NC(=O)/C(=C/c2c[nH]c3ncccc23)S1)c1ccccc1
InChIKey: VZFPBCFUIYVZCP-KPENOIPVSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.43, ALogP 3.88, HBA 4, HBD 2, PSA 70.14, QED 0.7
Compound (SMILES): O=C(NCCCCC1C(=O)/C(=C(\O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1
InChIKey: BFHFVWLDHHXCNL-QURGRASLSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of rat 4-hydroxyphenylpyruvate dioxygenase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 485.94, ALogP 3.98, HBA 5, HBD 2, PSA 99.6, QED 0.18
Compound (SMILES): C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: FCTCJAGJUHHZDO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 484.56, ALogP 4.62, HBA 4, HBD 5, PSA 145.37, QED 0.22
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.54, ALogP 3.96, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3cc(F)ccc23)C(=O)O)cc1
InChIKey: HJVUWJYDFMMKJE-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 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 430.46, ALogP 2.68, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3cc(C)ccc23)C(=O)O)cc1
InChIKey: HWVQOMWKUMBVQT-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.49, ALogP 2.85, HBA 4, HBD 3, PSA 108.49, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)O)cc1
InChIKey: DXEPONXIBPHOTN-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 512.58, ALogP 3.8, HBA 7, HBD 2, PSA 123.93, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(C)c3ccccc23)C(=O)O)cc1
InChIKey: YKECBMVMVCFUOL-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.49, ALogP 2.55, HBA 5, HBD 2, PSA 97.63, QED 0.54
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc(C)c1CCC#N
InChIKey: POOVRPQLMRSDIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.87, ALogP 4.12, HBA 5, HBD 0, PSA 69.88, QED 0.78
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc(C)c1Br
InChIKey: YAMINYIBKLJXNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.7, ALogP 4.43, HBA 4, HBD 0, PSA 46.09, QED 0.73
Compound (SMILES): O=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: AXAVOILJBUHGGU-OLZOCXBDSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A by microtiter plate method
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 320.35, ALogP 1.28, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIKey: RJHYQEYXCXPTJR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.41, ALogP 2.39, HBA 6, HBD 1, PSA 109.33, QED 0.68