lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 3890.41
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: KBTLQCNLMSTKOK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 359.35, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O
InChIKey: QPSULSJAUWKSBP-SNAWJCMRSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.32, ALogP 4.32, HBA 4, HBD 2, PSA 100.67, QED 0.42
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK4 (S4-E303 residues)/Cyclin D1 (Q4-I295 residues) expressed in sf9 cells using RB-CTF as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIKey: ODOKPTUWMSGFKA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.57, ALogP 4.05, HBA 6, HBD 2, PSA 104.97, QED 0.28
Compound (SMILES): N#Cc1ccc2ncc(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)n2c1
InChIKey: SLNLHYXQLPBJQR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.37, ALogP 1.66, HBA 8, HBD 1, PSA 113.89, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1694.97
Compound (SMILES): O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: HVJIWBVMMZRJNS-CQSZACIVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 428.81, ALogP 2.72, HBA 7, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GGNLRFMGAYAJOC-ILVPIRNXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 4401.98
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FPFUCMKDBKBPMX-GQBCJCMZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.507 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3666.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ICOKTYNJWNRENY-CZVJXMOHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.608 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3657.14
Compound (SMILES): Cc1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IPZUHNOYKQXXBS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK6 (M1-A326 residues) and His6 tagged Cyclin D3 (M1-L292 residues) expressed in sf9 cells using histone H1 (GGGPATPKKAKKL) as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 3726.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: YTVPHUOIOAOYGF-NIIWIZIZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.244 nM (pChEMBL 9.609999656677246)
Descriptors: MW 3890.41
Compound (SMILES): COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1
InChIKey: HVIGNZUDBVLTLU-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant full length human GST/His-tagged CDK5/p25 expressed in baculovirus expression system
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.51, ALogP 3.07, HBA 9, HBD 1, PSA 102.99, QED 0.42
Compound (SMILES): C/C(=C\C#N)c1ccc(Cl)cc1Cl
InChIKey: UNHBZLNCSUCMET-QPJJXVBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 212.08, ALogP 3.92, HBA 1, HBD 0, PSA 23.79, QED 0.65
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIKey: YCBAQKQAINQRFW-SCLBCKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.44, ALogP 2.09, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha1beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillation counting method
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 353.43, ALogP 4.79, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: AKJWVOIRNRIEEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.53, ALogP 5.28, HBA 7, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1694.97
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: KHKKPDMEQCQQKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.41, ALogP 5.96, HBA 7, HBD 1, PSA 60.56, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEYQINPEMQKRDC-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1665.93
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha3beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 353.43, ALogP 4.79, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1694.97
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1
InChIKey: HLKYSQGBIIIQJN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 expressed in HEK293 cell membranes incubated for 40 or 90 mins by liquid scintillation counting method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 353.43, ALogP 4.79, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1694.97
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIKey: YCBAQKQAINQRFW-SCLBCKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.44, ALogP 2.09, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: AKJWVOIRNRIEEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.53, ALogP 5.28, HBA 7, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: KHKKPDMEQCQQKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.41, ALogP 5.96, HBA 7, HBD 1, PSA 60.56, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEYQINPEMQKRDC-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1665.93
Compound (SMILES): Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIKey: LGAJJTHJWVAHRF-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.36, ALogP 2.69, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 5432 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1694.97
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIKey: YCBAQKQAINQRFW-SCLBCKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.44, ALogP 2.09, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: AKJWVOIRNRIEEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.53, ALogP 5.28, HBA 7, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: KHKKPDMEQCQQKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.41, ALogP 5.96, HBA 7, HBD 1, PSA 60.56, QED 0.35
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-XTWGIRIWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21
InChIKey: YCBAQKQAINQRFW-SCLBCKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.44, ALogP 2.09, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs1)CCCC2
InChIKey: AKJWVOIRNRIEEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.53, ALogP 5.28, HBA 7, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIKey: KHKKPDMEQCQQKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.41, ALogP 5.96, HBA 7, HBD 1, PSA 60.56, QED 0.35
Compound (SMILES): CCc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1
InChIKey: UDEFAPXQMWMQGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 448.56, ALogP 3.38, HBA 8, HBD 4, PSA 110.86, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1
InChIKey: CJXRDDBUZFGXAM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 457.6, ALogP 3.56, HBA 6, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(Br)cc1F
InChIKey: JNDVJFQZPIJDBD-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 6461 nM (pChEMBL 5.190000057220459)
Descriptors: MW 333.23, ALogP 3.59, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
InChIKey: QXCNLBOWURGQPC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 304.82, ALogP 5.96, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): O=C(CO)NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IORPUQSGCKONDL-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.36, ALogP 1.24, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): CCCCN(C(=O)Nc1cccc(N(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: QFJUEJZAEGOVJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.45, ALogP 3.71, HBA 4, HBD 3, PSA 84.91, QED 0.51
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-REWPJTCUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1C(C)=O)CC2.[Br-]
InChIKey: UPQPFYPNYIKSIG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 430.52, ALogP 4.23, HBA 4, HBD 0, PSA 56.48, QED 0.42
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(C3CCCCC3)c2)c2ccccc21
InChIKey: NCWGSOXIRYKTQG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.47, ALogP 5.3, HBA 4, HBD 2, PSA 88.4, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: AFUGPLVMIXYSOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.5, ALogP 6.13, HBA 6, HBD 2, PSA 82.86, QED 0.39
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(Cl)c3)cccc21
InChIKey: VESJHPOVDBSLSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.81, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cccs3)sc2n1
InChIKey: VRCYNPYVXJBCSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): COC(=O)C1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1
InChIKey: WPYMGKMEOVWOFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.88, ALogP 3.89, HBA 7, HBD 2, PSA 109.44, QED 0.38
Compound (SMILES): Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIKey: NXJALABMYVGINA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.9, ALogP 4.43, HBA 8, HBD 1, PSA 73.45, QED 0.5
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(OCCCl)n2)cc1
InChIKey: QJZLPGFGEBIQRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.22, ALogP 2.25, HBA 7, HBD 1, PSA 89.47, QED 0.76
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccc(F)cc34)c12
InChIKey: AAZVZYKRHPWAQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): Cc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1
InChIKey: ORZWUMKDZDLNTJ-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 464.01, ALogP 4.26, HBA 3, HBD 4, PSA 89.94, QED 0.34
Compound (SMILES): CCN(CC)c1nc2c(C(=O)O)c(O)c(I)c(-n3cccc3)c2s1
InChIKey: SEBJATZOIHUGAU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.29, ALogP 3.94, HBA 6, HBD 2, PSA 78.59, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CCN(Cc3ccccc3)CC2)c(O)c1O
InChIKey: HUHULDXUTKOREG-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 400.5, ALogP 2.27, HBA 6, HBD 5, PSA 100.35, QED 0.23
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C2CCN(C)CC2)cc1
InChIKey: BSBCKQZFNBTCLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.36, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: UOPROFMESFLHMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 345.36, ALogP 4.49, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FJULFFCNBYKZJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 237.69, ALogP 2.46, HBA 4, HBD 0, PSA 39.94, QED 0.82
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1
InChIKey: CDOOFZZILLRUQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 596.76, ALogP 5.14, HBA 8, HBD 2, PSA 99.57, QED 0.32
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2[nH]ncc2c1
InChIKey: HNVJGLWQSQVKJH-QSZUEJIDSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 5.97, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCC(CC)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: KANUEEZBRKWVQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 304.38, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)CCCC1=O
InChIKey: QKLPHZIAWWXUES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.89, ALogP 4.27, HBA 4, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): CC(C)OC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F
InChIKey: WBQFZNXXIFCCNS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Modulation of TRPC1/TRPC3/STIM1/Orai1 in HEK cells assessed as induction of store-operated calcium entry by measuring residual activity preincubated for 30 mins followed by tBhQ-mediated Ca2+ depletion and Ca2+ re-addition to extracellular solution measured for 600 secs by Fluo-4 AM-based fluorometric assay relative to control
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.42, ALogP 4.4, HBA 8, HBD 1, PSA 112.13, QED 0.4
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Br)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: IBJYRIBNJVAHAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 547.48, ALogP 3.37, HBA 9, HBD 3, PSA 110.69, QED 0.41
Compound (SMILES): CN1CCc2cc3c(cc2[C@H]1[C@H]1O[C@@H](O)c2c1ccc1c2OCO1)OCO3
InChIKey: YMHFBUOKLSWOQF-CMKODMSKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.37, ALogP 2.44, HBA 7, HBD 1, PSA 69.62, QED 0.83
Compound (SMILES): Nc1nc(N)nc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: COIJIKNIEJYWAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measured for 2 mins by spectrophotometric method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 327.78, ALogP 2.94, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: IGJYHELICIRMRM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 936.49, ALogP 7.8, HBA 14, HBD 6, PSA 232.22, QED 0.06
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)NCc3ccccc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: CGIMLJWXQQGVDC-OGLMXYFKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 516.65, ALogP 3.98, HBA 6, HBD 2, PSA 91.62, QED 0.24
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)N/N=C/c6cc(OC)ccc6O)cc45)c3c2)c1
InChIKey: ZONBLCOMNYDAIC-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 720.79, ALogP 7.09, HBA 8, HBD 6, PSA 173.42, QED 0.06
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCNC3COC3)c2c1
InChIKey: NTYDUHXYEYQERG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.53, ALogP 4.04, HBA 5, HBD 2, PSA 49.42, QED 0.59
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JDSRZUJWIBOZAO-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 665.73, ALogP 7.33, HBA 7, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ncc(Cl)nc1OCc1cncnc1)c1cccc(Cl)c1Cl
InChIKey: GDHDULCZBXCQBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.7, ALogP 3.61, HBA 7, HBD 1, PSA 106.96, QED 0.62
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cn(C)nc4C)c3)c2)cc1
InChIKey: ZDUQTZMNDUWBNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.56, ALogP 5.25, HBA 6, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Clc1ccc2nc(NC3CCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: ZHAXOKQWUHFBHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.85, ALogP 4.59, HBA 5, HBD 3, PSA 78.52, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)sc2c(=O)n1O
InChIKey: HZDNBBZTCIOQKW-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-NRFANRHFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1589.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ncnc3oc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIKey: QFLANTYJBLDOTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.35, ALogP 2.97, HBA 6, HBD 0, PSA 75.36, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(-c3cccc(N)c3C)c3cc(C#N)ccc32)cc1
InChIKey: FVWLGLZEZTWPEM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.43, ALogP 5.07, HBA 4, HBD 1, PSA 63.97, QED 0.52
Compound (SMILES): Nc1cnoc1-c1ccccc1
InChIKey: NZGAQXMCAGAMNR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@H]2O)cc1F
InChIKey: WXXLTRAHCCRGDR-CVEARBPZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.27, ALogP 2.82, HBA 5, HBD 1, PSA 90.63, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc([N+](=O)[O-])cc3)C1=N2
InChIKey: KAUXNLHXGQGFOS-GOSISDBHSA-N
Target: Myosin-4 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28641
Assay: Inhibition of rabbit skeletal muscle myosin 2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.34, ALogP 2.77, HBA 6, HBD 1, PSA 96.04, QED 0.67