lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone binding to CHO cells stably expressing dopamine receptor D2
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1
InChIKey: KBFUQFVFYYBHBT-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 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Fc1cccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c12
InChIKey: KFEAQGNOINWFSL-HUUCEWRRSA-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 = 3000 nM (pChEMBL 5.519999980926514)
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]c2c(Cl)cccc12
InChIKey: BTWSXWRYWXPDBK-GDBMZVCRSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.82, ALogP 4.9, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3cccnc3)[nH]c2c1
InChIKey: CHURMCWBVMVAMK-HUUCEWRRSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.35, ALogP 3.78, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor in human HaCaT cells assessed as Smad phosphorylation by ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccsc3)[nH]c2c1
InChIKey: GVERGJNQZKUDON-ZIAGYGMSSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.39, ALogP 4.45, HBA 2, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(C3CCCCC3)[nH]c2c1
InChIKey: JQDBXOHJKFSLAO-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 = 5400 nM (pChEMBL 5.269999980926514)
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: 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 = 8200 nM (pChEMBL 5.090000152587891)
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: 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 = 930 nM (pChEMBL 6.03000020980835)
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: 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 = 1600 nM (pChEMBL 5.800000190734863)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PJYLAPUQQYSUKA-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.57, ALogP 5.39, HBA 5, HBD 2, PSA 70.67, QED 0.38
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 512.61, ALogP 4.71, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 by FLIPR assay
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by FLIPR assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
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: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain homogenates by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by FLIPR assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
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: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 525.61, ALogP 3.59, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
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 hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 1443000 nM (pChEMBL 2.8399999141693115)
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: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8924 nM (pChEMBL 5.050000190734863)
Descriptors: MW 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): C[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GBQAQDYHLUTAGE-CQOGJGKDSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.32
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Apparent inhibition of Trypanosoma brucei pteridine reductase 1-mediated reduction of cytochrome c
Measurement: Ki > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 161.21, ALogP 1.64, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IJLFPQDXCYIPKB-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): COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZMGNVVUFDUOJQI-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92535 nM (pChEMBL 4.033999919891357)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIKey: NFDAXVLLAADPOQ-AWEZNQCLSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGlu1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Antagonist activity at mGlu4 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 100 nM after 72 hrs by CCK8 assay (Rvb = 504.65 +/- 44.94 nM)
Measurement: IC50 = 75.77 nM (pChEMBL 7.119999885559082)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse Raw264.7 cells assessed as inhibition of LPS-induced TNFalpha production treated 1 hr before LPS challenge measured 4 hrs post LPS challenge
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: VWNBOOIWICWEPL-DNQXCXABSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 439.52, ALogP 3.68, HBA 6, HBD 1, PSA 83.18, QED 0.58
Compound (SMILES): Br.COC(=O)C1=CCCN(C)C1
InChIKey: AXOJRQLKMVSHHZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 10 nM (pChEMBL 8)
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: 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 399.45, ALogP 2.8, HBA 6, HBD 1, PSA 83.18, QED 0.63
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: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Inhibition of human ERG channel
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Inhibition of human ERG channel
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: PJYLAPUQQYSUKA-RQZHXJHFSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 467.57, ALogP 5.39, HBA 5, HBD 2, PSA 70.67, QED 0.38
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.61, ALogP 4.71, HBA 6, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of dog Cytochrome P450 3A by macrocycles
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
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), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse Raw264.7 cells assessed as inhibition of LPS-induced TNFalpha production treated 1 hr before LPS challenge measured 4 hrs post LPS challenge
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FLIPR assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 10 nM (pChEMBL 8)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.5, ALogP 4.47, HBA 5, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 by FLIPR assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
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: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.61, ALogP 3.59, HBA 7, HBD 3, PSA 103.01, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Binding affinity to Nav 1.2 (unknown origin)
Measurement: Ki = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 3935 nM (pChEMBL 5.409999847412109)
Descriptors: MW 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IJLFPQDXCYIPKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  2296 nM (pChEMBL 5.638999938964844)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by forskolin addition measured after 10 mins by liquid scintillation counter method
Measurement: EC50 = 16850 nM (pChEMBL 4.769999980926514)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): Clc1ccccc1-c1nnc2sc(CCc3ccccc3)nn12
InChIKey: HKUPKSIPQYZAGG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.84, ALogP 4.29, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1ccc(CCc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: NMZPCHXMOCLPDB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist activity at mGlu2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonist activity at mGlu7 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 200 nM after 72 hrs by CCK8 assay (Rvb = 504.65 +/- 44.94 nM)
Measurement: IC50 = 43.93 nM (pChEMBL 7.360000133514404)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.62, ALogP 4.07, HBA 6, HBD 2, PSA 106.86, QED 0.28
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: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): NC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XZPCSXAQYZGHKR-QPLCGJKRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGFR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.52, HBA 5, HBD 2, PSA 90.98, QED 0.4
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: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): Fc1ccc2c([C@@H]3CNCC[C@H]3F)c(-c3ccccc3)[nH]c2c1
InChIKey: NNJNAROWGAKUJQ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.36, ALogP 4.39, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1
InChIKey: KINMYBBFQRSVLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 ion channel expressed in CGE22 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 350.37, ALogP 4.78, HBA 5, HBD 0, PSA 61.81, QED 0.35
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: MUSRTIADFPCYTQ-ZIADKAODSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.64, ALogP 5.7, HBA 4, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 190.25, ALogP 0.56, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIKey: DFXJFEAHWLUMQK-DHIUTWEWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.49, ALogP 3.29, HBA 6, HBD 1, PSA 83.18, QED 0.6
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C)cc23)C(=O)O)cc1
InChIKey: SFVPXERGVLDWIS-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by FLIPR assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 by FLIPR assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 442.49, ALogP 2.55, HBA 5, HBD 3, PSA 117.72, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)O)cc1
InChIKey: OPSGGAROSGLASJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 by FLIPR assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 518.59, ALogP 4.12, HBA 5, HBD 3, PSA 117.72, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immuno assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-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 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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 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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Br.CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine receptor A2B in CHO cells after 75 mins by liquid scintillation method
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39