lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CNHVCSOTOQIOEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 522.61, ALogP 4.94, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCNCC4)n3)cc2)c1
InChIKey: AAJSGXYQKCCUOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CCSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: GICWXRSQJWFCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.45, ALogP 1.64, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CC1O/C(=N\c2ccc(S(=O)(=O)Nc3ncccn3)cc2)N(c2ccccc2)C1=O
InChIKey: FBLQSSPAVHKGEI-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B incubated for 15 mins by fluorometric assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 423.45, ALogP 2.72, HBA 7, HBD 1, PSA 113.85, QED 0.67
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2Br)n[nH]1
InChIKey: JUGPAPFOFSEDGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.43, ALogP 4.11, HBA 9, HBD 2, PSA 118.45, QED 0.35
Compound (SMILES): O=C(c1ccc(C2=CCOCC2)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: HOMLCIOACHRHCW-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 335.4, ALogP 4.01, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(/N=N/c3ccc(O)cc3)c(N)nn2c1=O
InChIKey: NGSUXYCPXVDDLD-OCOZRVBESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 73.46 nM (pChEMBL 7.130000114440918)
Descriptors: MW 463.41, ALogP 3.48, HBA 11, HBD 3, PSA 190.57, QED 0.17
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-VVEPWVCASA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF extracted from Escherichia coli BL21 (DE3)
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN3CCCC3)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: INRKWASPMQUORG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 164.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 737.38, ALogP 8.15, HBA 8, HBD 2, PSA 90.22, QED 0.09
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CN(C(C)C)C1.Cl
InChIKey: IACLHEJHORTQGC-FYZYNONXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 597.16, ALogP 2.8, HBA 8, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)C
InChIKey: UCVDSHWXXHVEEM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 222.26, ALogP 2.49, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Cl)s1
InChIKey: KJOUKJKNNXFIOE-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.8, ALogP 1.43, HBA 4, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1cccc(CCc2ccc(O)c(C(=O)O)c2)c1
InChIKey: MVEUEZBXUVIEFD-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 272.3, ALogP 2.88, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1OCC[C@H]1c1ccccc1
InChIKey: RHCARBLVGCGXAU-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 371.38, ALogP 3.91, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCC1C(=O)Nc2cc3nc(-c4[nH]nc5ccccc45)[nH]c3cc21
InChIKey: QPMZMPVGPPYHPI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 317.35, ALogP 3.55, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: RAUZJXWCRUWOLX-XNTYCKKASA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): O=C(Nc1cc(C2CC2)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: QMHAOQZATDZTRP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 385.33, ALogP 2.77, HBA 6, HBD 2, PSA 110, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2ccc(Oc3ccc(C(=O)Nc4ccc(O)c(NS(C)(=O)=O)c4)cc3)cc2)cc1Cl
InChIKey: DUKZVXMOFCFRGW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 753.28, ALogP 7.73, HBA 7, HBD 4, PSA 168.13, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: RAYWJSGKSZXJEK-JFLMPSFJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.49, ALogP 5.43, HBA 4, HBD 1, PSA 54.35, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)N1OCC[C@H]1c1ccccc1
InChIKey: RYRQIANDBXYEEB-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 267.33, ALogP 3.13, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CN3CCCCC3)C(=O)N(C)C)C2)c(F)c1
InChIKey: LDTFHVXKNLPORR-WGHVJBFBSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 663.79, ALogP 1.8, HBA 7, HBD 3, PSA 139.85, QED 0.29
Compound (SMILES): COc1ccc(F)c(/C=C/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: HYCCQUVWTSFFKV-PIXFVPMGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 5.45, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): CN(c1nc(Nc2cc[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1c(F)cc(S(C)(=O)=O)cc1F
InChIKey: FZLNJOSCXNELBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.54, ALogP 3.67, HBA 9, HBD 2, PSA 121.69, QED 0.39
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: OHWNINSJTSCERL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.89, ALogP 4.63, HBA 3, HBD 2, PSA 77.67, QED 0.52
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: VAPBZGRTKVISPV-OCSSWDANSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.56, ALogP 6.15, HBA 5, HBD 2, PSA 74.58, QED 0.18
Compound (SMILES): CCCCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: KZXNRWSKICKNEL-BOUFAZLMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.63, ALogP 7.27, HBA 4, HBD 1, PSA 64.99, QED 0.22
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(-c3ccc(F)c(Br)c3)oc12
InChIKey: XWAYXZXALJSHOE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.2, ALogP 5.13, HBA 5, HBD 0, PSA 61.81, QED 0.46
Compound (SMILES): CN1CCN(c2ccccc2-n2cnc(Nc3cnc(C#N)cn3)c2)CC1
InChIKey: NVBVIXQONYMZQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)C2)c1
InChIKey: NRHRNVOTGGBUDG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 684.28, ALogP 7.04, HBA 8, HBD 3, PSA 107.21, QED 0.1
Compound (SMILES): Cn1c(=O)c(N2CC(c3nc4cc(F)ccc4n3-c3ccccc3)C2)nc2ccccc21
InChIKey: NZTRBHFJZIMJKB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) extracted from Escherichia coli BL21 using 3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 425.47, ALogP 4.02, HBA 6, HBD 0, PSA 55.95, QED 0.44
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=CC1CC1
InChIKey: MIHUJBZPQWQPRU-UBUTTXJTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 538.49, ALogP 5.86, HBA 3, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCCC(=O)NC(Cc3cn(CCOCCNCCCCCCOc4cc(OCCCc5c(C)n[nH]c5C)cc(C(=O)O)c4)nn3)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2=O)C(C)C)cc1)C(C)C
InChIKey: AKTKZXYLEGKPFE-FKMJCCPASA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 497.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 2434.97
Compound (SMILES): Cc1c(N2CC[C@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].O=C(O)C(F)(F)F
InChIKey: XJAUGNVNINDFSR-ZFXDVENASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): O=C(CCCOc1cc2ncnc(Nc3ccc(F)cc3)c2c2c1OCCO2)NO
InChIKey: FMOZGOXTCMTIIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 414.39, ALogP 2.95, HBA 8, HBD 3, PSA 114.83, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2cccc(F)c2)n(Cc2ccccn2)n1
InChIKey: SWASNUAYRADTQN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.41, ALogP 4.08, HBA 5, HBD 2, PSA 97.11, QED 0.49
Compound (SMILES): CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)CN5CCN(Cc6ccc(-n7c(C(=O)NCC)nnc7-c7cc(C(C)C)c(O)cc7O)cc6)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WJDFZQFPLBMRGO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal HSP90alpha (unknown origin) ATPase activity incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 16.76 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1064.31
Compound (SMILES): C[Si]1(Cl)C=C/C(=N\c2ccccc2)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: LPBNFYXQUIGYIX-CCFHIKDMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cn2nncc2CN([C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: NVAHCNZOPSSZPI-RSGBUPOYSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Binding affinity to IRAP (unknown origin) expressed in HEK cells assessed as log Kinact/ki
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 690.8, ALogP 0.75, HBA 10, HBD 6, PSA 221.87, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(CN2CCCCC2)ccc1-c1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: BFXLCWFIKMTSJF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 671.91, ALogP 6.43, HBA 7, HBD 3, PSA 106.77, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@@H]2CCCN2)cc1
InChIKey: KFNGJXBLTOJQFS-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 270.35, ALogP 0.73, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccccc1)C(C)c1ccccc1
InChIKey: GJYXGJGMBKTFTC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.53, ALogP 6.65, HBA 4, HBD 1, PSA 53.43, QED 0.31
Compound (SMILES): Cc1ccc(CCc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: YUHHXIUFHKRHKE-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Agonist activity at human Gal4-HNFalpha-LBD expressed in HEK293T cells transfected with pFR-Luc/pRLSV40 assessed as relative luminescence measured after 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 256.3, ALogP 3.18, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: NZAXNEUVNAVBMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 443.51, ALogP 4.41, HBA 8, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): O=C1COc2ccc(cc2)Nc2ccnc(n2)Nc2cnn(c2)CCCN1
InChIKey: NYRZSCVKLKZRET-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of PK-tagged full length human DDR1b in U2OS cells pre-incubated with compound for 30 mins followed by bovine type-II collagen addition and measured after 20 hrs by chemiluminescence assay
Measurement: IC50 > 3150 nM (pChEMBL 5.501999855041504)
Descriptors: MW 365.4, ALogP 2.06, HBA 8, HBD 3, PSA 105.99, QED 0.56
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(Br)cn(-c4cccc(C5(Cc6nncn6C)COC5)c4)c(=O)c3[nH]2)C1
InChIKey: XQLWZVBWSIHILZ-SFHVURJKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 551.49, ALogP 3.95, HBA 7, HBD 1, PSA 80.97, QED 0.39
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1N1CCCCC1
InChIKey: BOTILBBBPBRMDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding affinity to NanoLuc-fused PLK4 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.6, ALogP 3.94, HBA 9, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccc(Br)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: WVEPOFPOLBIFSO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 543.48, ALogP 5.27, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: UYEQEXVGOXNPQU-QRJSFIJRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 481.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.46, ALogP 1.65, HBA 7, HBD 2, PSA 132.33, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(CCC(=O)N[C@H]3CCN(C(=O)Cc4ccc(C)cc4F)C[C@H]3C(=O)N[C@H](CC3CCCCC3)C(=O)NC)c2c1
InChIKey: HLZFOIKFIDSZFG-SXQNJKPJSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 717.84, ALogP 3.07, HBA 7, HBD 5, PSA 174.5, QED 0.17
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCOCCOCCF)cc2)ncc1Br
InChIKey: HRPZDTKXFXHTBP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 548.41, ALogP 4.47, HBA 8, HBD 3, PSA 106.63, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(C(F)(F)F)cc2)c1O
InChIKey: LXOOROVOPBQLTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 529.89, ALogP 4.13, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): O=C(N/N=C/c1c(Cl)ccnc1Cl)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: KRPIMZZLMDRPBC-XODNFHPESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 467.38, ALogP 5.99, HBA 5, HBD 1, PSA 67.24, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4cccnc4)cn(C)c3c2)cc1Nc1nccc(-c2ccc(OC3CC3)cc2)n1
InChIKey: KDUKWWMJMARMDL-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 566.67, ALogP 7.54, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-MDZVADFISA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): CCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: AFMQIOXKSQSINP-KIUURDNSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.58, ALogP 6.49, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(C(=O)NC4CCN(C)CC4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFOKDXBSOXGHF-YLIUREIVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 610.76, ALogP 4.15, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12
InChIKey: KZYJLTCIQQPCCI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 287.34, ALogP 2.67, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn(C(C)C)c1=O
InChIKey: OFUNEIPUYOFZFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.51, ALogP 2.17, HBA 7, HBD 1, PSA 97.19, QED 0.79
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2C
InChIKey: VEPNSWKRARRJJA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 208.24, ALogP 2.31, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PWJLFLMKYSRSET-NINDPPSYSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1562.67
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CCCN1Cc1ccc(C(F)(F)F)cc1
InChIKey: FZECBTOJJJXYBV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli BL21(DE3) using FITC-casein substrate assessed as fluorescence of FITC
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.4, ALogP 4.82, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5ncnc(-c6ccccc6)n5)c4)ccc23)cn1
InChIKey: HCTXHFZORCOMFB-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 555.64, ALogP 6.8, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): CSc1cc(-c2nccs2)n[nH]1
InChIKey: VPXHHISDYQDPOJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 0.5 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.29, ALogP 2.26, HBA 4, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cn3)nc2n1C1CCCC1
InChIKey: NOUHUYGJAHYKCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 416.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 509.57, ALogP 4.03, HBA 8, HBD 3, PSA 147.71, QED 0.31
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(F)cc2F)s1
InChIKey: ORIALYNXPGIZQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.52, ALogP 3.8, HBA 5, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(Cl)cc6)n5)c4)ccc23)cn1
InChIKey: YPPXOSSQBOKZGS-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 589.1, ALogP 8.05, HBA 7, HBD 2, PSA 93.96, QED 0.19
Compound (SMILES): CC1Sc2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2-n2c(-c3ccccc3F)nnc21
InChIKey: GTCRATXUVVJXKO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 484.48, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): CC1Cc2cc(Nc3nc4nonc4nc3Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)ccc2O1
InChIKey: NRUOIUMJTSISOG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 517.96, ALogP 3.43, HBA 11, HBD 3, PSA 155.6, QED 0.32
Compound (SMILES): CN(C)CCNc1c/c(=N\c2ccc(F)c(Cl)c2)n(C)c(=O)n1C
InChIKey: PDPBYOAIWNKVDT-HMMYKYKNSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.83, ALogP 1.72, HBA 6, HBD 1, PSA 54.56, QED 0.89
Compound (SMILES): Cc1ccnc(NC2CCOC3(CCN(C(=O)C4(c5ccccc5)CCCC4)CC3)C2)c1
InChIKey: UBTJLBPTFPBJJS-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.6, ALogP 4.85, HBA 4, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F
InChIKey: PUOCMWQBOLUHHX-NAYUSWPISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 767.88, ALogP 7.04, HBA 6, HBD 4, PSA 133.83, QED 0.05
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C)c3)CC2)nn1
InChIKey: TZUGFLVOWBVWRZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 648.74, ALogP 5.28, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1)c1c[nH]c2ncccc12
InChIKey: IMPUIAZZTFMPNC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) preincubated with compound for 30 mins followed by substrate and ATP addition and measured after 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 291.31, ALogP 2.5, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): C[Si](C)(C)c1c([Si](C)(C)C)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O
InChIKey: CBLWXPJNXCTMRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 472.72
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](O)C5)c4)c(=O)c3[nH]2)C1
InChIKey: IQZRQKIGXTVTLL-WNLMNSNFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 540.59, ALogP 4.14, HBA 7, HBD 2, PSA 91.97, QED 0.4
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: MGDLVVRFDRNZKR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 27.37 nM (pChEMBL 7.559999942779541)
Descriptors: MW 394.24, ALogP 5.28, HBA 5, HBD 1, PSA 85.13, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn(C3CCCC3)cc2-c2ccc3ncnn3c2/C=C/C(N)=O)n1
InChIKey: JQEQDHXRYCSOHS-ZHACJKMWSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 (unknown origin) in presence of ATP
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.49, ALogP 3.58, HBA 7, HBD 1, PSA 103.99, QED 0.5
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: KOXRHTHONSRLLE-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with GalphaS-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as GalphaS-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.59, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WQIWXZCYMGQFMG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 3.07, HBA 3, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CN(C(=O)[C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1)c1ccccc1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PPJJFPRMEDQFBG-UWMNLCHPSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1531.7
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3[nH]ccc3c2)s1
InChIKey: LZLSEOQOIOKMNS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.57, ALogP 4, HBA 5, HBD 4, PSA 98.91, QED 0.26
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)[C@H]1C[C@@H](n2c(=O)[nH]c3ccccc32)C1
InChIKey: ORKJSCLFGIFDMV-NOWDPZSZSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 674.82, ALogP 3.51, HBA 6, HBD 4, PSA 145.4, QED 0.26
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1)N1CCN(c2ncccn2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NNGHLVQLDBGLDL-UWMNLCHPSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1588.76
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2=O)cc1Cl
InChIKey: XAVWDZKKPYRZKJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): O=C(CSc1cc(-c2ccccc2)ncn1)c1ccc(O)cc1O
InChIKey: LLJAZVQLQGKCAL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF incubated for 30 mins by microplate reader assay
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.39, ALogP 3.53, HBA 6, HBD 2, PSA 83.31, QED 0.42
Compound (SMILES): CCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6cccc(F)c6)n5)c4)ccc23)cn1
InChIKey: KDMUVVVTTPKIEX-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal poly his tagged recombinant human ROR1 (Met453 to Asn783 residues) extracted from Baculovirus infected in Insect cell immobilized in CM5 sensor chip assessed as dissociation constant measured up to 120 secs by surface plasmon resonance assay
Measurement: Kd = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.64, ALogP 7.54, HBA 7, HBD 2, PSA 93.96, QED 0.2
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cc(F)c(F)c(F)c2)c1O
InChIKey: YFWYEBQEECDZKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human U87/CD4/CCR5 cells assessed as inhibition of LD78beta-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 515.86, ALogP 3.53, HBA 10, HBD 3, PSA 146.37, QED 0.26
Compound (SMILES): CC[C@H]1C[C@@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: QQIMTBWDYSQBHX-QWQFASRJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 552.65, ALogP 5.8, HBA 6, HBD 1, PSA 71.74, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4Cl)CCCC3)CC2)C1
InChIKey: NKJBLUJEVYWLLY-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.09, ALogP 3.34, HBA 4, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1N
InChIKey: RICPKTHXDKXBDC-OCEACIFDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 87.52 nM (pChEMBL 7.059999942779541)
Descriptors: MW 388.37, ALogP 3.69, HBA 9, HBD 3, PSA 150.97, QED 0.46
Compound (SMILES): O=C(N1CCC2(CC1)CC(CNS(=O)(=O)c1ccccc1)CCO2)C1(c2ccccc2)CCCC1
InChIKey: DFBCKOOTNNPSRA-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.67, ALogP 4.26, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1ccc(Oc2cccc(S(=O)(=O)F)c2)cc1
InChIKey: SOZNBDVDUWCDFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.45, ALogP 4.34, HBA 6, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)c2sc(-c3cc(F)c(F)c(O)c3F)nc2C)cc1
InChIKey: NITIZFXZJRVRQH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 468.5, ALogP 6.4, HBA 4, HBD 1, PSA 53.43, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: WUMZBKGSUUGALR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): COc1ccc(CNc2c/c(=N\c3ccc(F)c(Cl)c3)n(C)c(=O)n2C)cc1
InChIKey: OIEDNSAYVDBCSA-LYBHJNIJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.86, ALogP 3.37, HBA 6, HBD 1, PSA 60.55, QED 0.71
Compound (SMILES): CCCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LEGQCJYCKBGVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 273.38, ALogP 1.68, HBA 3, HBD 2, PSA 44.37, QED 0.82