lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIKey: ILYZTAPALYJTGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 348.42, ALogP 1.59, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIKey: HSQVOQSOKMWWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.5, ALogP 0.5, HBA 6, HBD 2, PSA 142.02, QED 0.71
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NKOKQAGHHDCNEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): CCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HUTCTQGBOFUZJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 348.42, ALogP 1.71, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CCCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JQKUUTIDLBKUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 362.45, ALogP 2.1, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2cccc(O)c2)cc1
InChIKey: WBMSDTCLWXOAMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 320.37, ALogP 1.01, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RZQVMYVIRNCVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 316.38, ALogP 1.74, HBA 4, HBD 1, PSA 81.75, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RUQPWGQOABAKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 330.41, ALogP 2.13, HBA 4, HBD 1, PSA 81.75, QED 0.93
Compound (SMILES): CCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: JZLBHEVJRGBJFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.44, ALogP 2.52, HBA 4, HBD 1, PSA 81.75, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCc3cc(O)ccc32)cc1
InChIKey: BSQSUGPHNSATLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 302.36, ALogP 1.43, HBA 4, HBD 2, PSA 92.75, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AWTVGRZDCSRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 318.4, ALogP 1.58, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AUFUQBMVEMXWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 332.43, ALogP 1.97, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: LCSOKKPGIKPBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 346.45, ALogP 2.36, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C2NCCc3cc(O)ccc32)cc1
InChIKey: UCPBPGUNLAWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.37, ALogP 1.27, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: VCPPWFUNSXHCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 397.48, ALogP 0.49, HBA 5, HBD 2, PSA 132.79, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: ULDIKWJEEXBIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 411.51, ALogP 0.88, HBA 5, HBD 2, PSA 132.79, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: WDZMJMVYJWIEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.53, ALogP 1.27, HBA 5, HBD 2, PSA 132.79, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2c3ccc(O)cc3CCN2S(N)(=O)=O)cc1
InChIKey: IMCCJXZOAPRMSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant full length CA7-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.45, ALogP 0.19, HBA 5, HBD 3, PSA 143.79, QED 0.69
Compound (SMILES): CCCCN(CCCC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: BUGANUQTSIOQSA-RSGUCCNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: HKORVIPCMMZOSU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.48, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): CN(CCOC/C=C/c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: RHGBERGTVQEGML-FNXZNAJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CN(CCOCCCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: JHFJCYQSFOZPIA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(CCOC/C=C/c1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: YWUFDWDZCJJPIC-FNXZNAJJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CN(CCOCCCc1ccccc1)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FCOBTRSOPGLUSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CN(CCCc1ccccc1)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIKey: CWOVTUFCAAFWMB-NSPIFIKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CN(CCCc1ccccc1)CCOCCCc1ccccc1.O=C(O)C(=O)O
InChIKey: LYZMXGZMNZLKPV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in rat brain homogenate after 1 hr by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.47, ALogP 4.2, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCC(C)OCc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: QSZLCXRQDUAIGJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Solomon Islands/3/2006(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.4, ALogP 1.55, HBA 5, HBD 3, PSA 107.3, QED 0.66
Compound (SMILES): CCC(CC)OCc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: SVTOQYBDETYBOD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Solomon Islands/3/2006(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.43, ALogP 1.94, HBA 5, HBD 3, PSA 107.3, QED 0.62
Compound (SMILES): CCC(=Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO)CC
InChIKey: BOIJNHMNUWDKGW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Oklahoma/3052/2009(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 347.41, ALogP 2.44, HBA 4, HBD 3, PSA 98.07, QED 0.7
Compound (SMILES): CCC(CC)Cc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: MUURHYZBGHJZCY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Oklahoma/3052/2009(H1N1)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 2.21, HBA 4, HBD 3, PSA 98.07, QED 0.67
Compound (SMILES): COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
InChIKey: DTOYJWLYYMSLDG-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AAYRDVQZUZFTDJ-AQRCPPRCSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Competitive inhibition of human recombinant PACE4 expressed in Drosophila S2 cells using pyroGlu-Arg-Val-Lys-Arg-methyl-coumaryl-7-amide as substrate at pH 6.5 after 60 mins by spectrofluorometric analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 825.07, ALogP -2.2, HBA 10, HBD 14, PSA 367.51, QED 0.02
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1
InChIKey: KKAWWXZKEJBVTJ-FZKQIMNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Kappa opioid receptor using [3H]U-69593 radioligand in mouse brain homogenates
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 305.42, ALogP 3.01, HBA 3, HBD 3, PSA 69.56, QED 0.8
Compound (SMILES): CC[C@H](CC1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BPVKTBUBZOBDHE-QTWGFKIWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.52, ALogP 1.48, HBA 9, HBD 7, PSA 205.58, QED 0.26
Compound (SMILES): CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Chicken liver
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC[C@@H](CC1=Nc2c(N)nc(N)nc2NC1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UWJVCMUANRKMFF-NHYWBVRUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) derived from Lactobacillus casei ATCC 7469
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.5, ALogP 1.77, HBA 9, HBD 6, PSA 205.91, QED 0.3
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant human Ha-Ras by Farnesyltransferase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.62, ALogP 0.2, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CC(=O)O.CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WGDILOYEDSEMIJ-MIWMOQLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for its inhibitory activity against human plasma renin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 945.22, ALogP 4.87, HBA 10, HBD 9, PSA 266.96, QED 0.05
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-FZCSVUEKSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human recombinant N-terminal His tagged G6PD expressed in Escherichia coli JM109 (DE3) cells assessed as production of NADPH after 30 mins by Amplite fluorimetric assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)F.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: LFBROBFDCPLXOA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed as prevention of generation of oligonucleotide with free 3'-phosphate after 15 mins by PAGE analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 648.76, ALogP 5.79, HBA 8, HBD 2, PSA 102.2, QED 0.16
Compound (SMILES): Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UCIZAIFZGCLTCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 411.47, ALogP 4.26, HBA 6, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncnc3nc[nH]c23)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: UGRDXUPKHPRFPG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.48, ALogP 4.55, HBA 6, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)Nc4ccccc4)nn3c2)c1
InChIKey: ZHQQAUZUCZADLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.54, ALogP 3.51, HBA 7, HBD 3, PSA 130.38, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCc4ccccc4)nn3c2)c1
InChIKey: VZNIRAZUNUQBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.57, ALogP 3.19, HBA 7, HBD 3, PSA 130.38, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4ccccc4)nn3c2)c1
InChIKey: WCZUQCRTCZORNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.59, ALogP 3.23, HBA 7, HBD 3, PSA 130.38, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: GABNZMRCOCJMDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.6, ALogP 2.84, HBA 9, HBD 3, PSA 156.41, QED 0.34
Compound (SMILES): CN(C)C(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: RXGDQEJCSZROIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.55, ALogP 1.08, HBA 8, HBD 3, PSA 150.69, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4cccn4)nn3c2)c1
InChIKey: KFYHKGHTVWFWKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.56, ALogP 1.89, HBA 9, HBD 3, PSA 148.2, QED 0.36
Compound (SMILES): Cc1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)cs1
InChIKey: GUXYVZVGGMEFRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.64, ALogP 3, HBA 9, HBD 3, PSA 143.27, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4cnccn4)nn3c2)c1
InChIKey: XXTRABUBNQCLAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 495.57, ALogP 2.02, HBA 9, HBD 3, PSA 156.16, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C5CC5)o4)nn3c2)c1
InChIKey: FPXFSAATUVYBTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 525.6, ALogP 2.49, HBA 10, HBD 3, PSA 169.3, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: CTMJHHLZQLYKLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.6, ALogP 1.55, HBA 11, HBD 3, PSA 173.98, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCCn4nnc(C5CC5)n4)nn3c2)c1
InChIKey: KWIPWMYEDATTRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 539.63, ALogP 1.94, HBA 11, HBD 3, PSA 173.98, QED 0.27
Compound (SMILES): CNC(=O)CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: JNHDBBKZWUWKLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.52, ALogP 0.74, HBA 8, HBD 4, PSA 159.48, QED 0.42
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1
InChIKey: PVOKBUZWKYUCKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.59, ALogP 1.61, HBA 8, HBD 3, PSA 150.69, QED 0.47
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1
InChIKey: YYHMQTWHCVOTAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.58, ALogP 0.85, HBA 9, HBD 3, PSA 159.92, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1
InChIKey: HYIDZNMZGFEUTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.63, ALogP 0.76, HBA 9, HBD 3, PSA 153.93, QED 0.42
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Positive allosteric modulation of rat muscarinic M3 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(c1CO)C[C@H]1c3cc4c(cc3CCN1C2)OCO4
InChIKey: WQKIFVVNHWIOKA-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 182.41 nM (pChEMBL 6.739999771118164)
Descriptors: MW 369.42, ALogP 2.58, HBA 6, HBD 1, PSA 60.39, QED 0.9
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: Ki = 730.02 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: FDMHBTAXJFCYLV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 64.12 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.46, ALogP 2.87, HBA 6, HBD 1, PSA 60.39, QED 0.85
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4
InChIKey: IYEFMXWWGFOWHC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 74.51 nM (pChEMBL 7.130000114440918)
Descriptors: MW 339.39, ALogP 3.09, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)cc(OC)c3[C@@H]1C2
InChIKey: HFKSXXFKEYZDQL-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor assessed as inhibition of [35S]GTPgammaS binding in cell-based assay
Measurement: IC50 = 23280 nM (pChEMBL 4.630000114440918)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)c(OC)c3[C@@H]1C2
InChIKey: OWQWXZCNCVEPNZ-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor assessed as inhibition of [35S]GTPgammaS binding in cell-based assay
Measurement: IC50 = 11840 nM (pChEMBL 4.929999828338623)
Descriptors: MW 385.46, ALogP 3.39, HBA 6, HBD 0, PSA 49.39, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 223.61 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 1440.62 nM (pChEMBL 5.840000152587891)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: XZPOSTRUOZYGKG-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 68.89 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.38, ALogP 3.06, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FRWMMTRZIGEDEP-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at dopamine D1 receptor assessed as inhibition of [35S]GTPgammaS binding in cell-based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: MGVDVMXKPXRHQC-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 371.43, ALogP 2.57, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: OGNNKKYFJYJQEU-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 56.37 nM (pChEMBL 7.25)
Descriptors: MW 309.41, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@H]1C[C@@H]21
InChIKey: CUTZNERBKDMLAP-QWWZWVQMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 164.16, ALogP 0.77, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2CN(CC3CC3)CC[C@@H]2C1
InChIKey: MNGWTAUWWMTWIH-IRLCGGMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 19130 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.48, ALogP 3.65, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: HPLRQVSNTINHPV-VAMGGRTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: WJAHDTDQGCSHHB-CWJKEVGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 330.52, ALogP 3.23, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: DOVXBLIHDMNTJS-DODVEZHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 56.92, QED 0.52
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3CC4=C(CCCC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: PVLNUKRKZJPSBR-UZCYFLASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.62, ALogP 5.66, HBA 3, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: QVZLJJFDVYMHLP-JGCVSIOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 462.59, ALogP 3.72, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human nAChR alpha7 expressed in HEK cells coexpressing RIC3
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC3)c2=O)cn1
InChIKey: MQXZSHNTUSGCLH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.38, ALogP 2.48, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CCC1
InChIKey: XDXSZXPYYXPVRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.33, ALogP 1.8, HBA 6, HBD 2, PSA 102.48, QED 0.75
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C1CC1
InChIKey: VJJRLZSQNXGZAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.31, ALogP 1.41, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2C(C)C
InChIKey: SBGOBTVWKFJHKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 284.32, ALogP 1.65, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3n(N3CCCC3)c2=O)cc1F
InChIKey: YJFBSFMYXTWDGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.39, ALogP 1.62, HBA 8, HBD 1, PSA 99.16, QED 0.75
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIKey: YIMAEQRCVGOOIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.46, ALogP 3.18, HBA 4, HBD 3, PSA 110.52, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
InChIKey: HGNUSJKNJTZXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: KUYFPYCHAOODFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.41, ALogP 3.04, HBA 4, HBD 3, PSA 110.52, QED 0.77
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: WMSGIFCKNNYVEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 395.44, ALogP 3.16, HBA 4, HBD 3, PSA 110.52, QED 0.63
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: YFSZGWVRIQQFOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.43, ALogP 2.63, HBA 5, HBD 3, PSA 110.52, QED 0.72
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: SXNWYNLIUCPPSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 357.39, ALogP 3.07, HBA 4, HBD 3, PSA 110.52, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: BTDCRIRAHNKHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3c(c2)CCO3)cc1
InChIKey: LEHVPTZHETYTTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.37, ALogP 1.85, HBA 5, HBD 3, PSA 119.75, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: KYIJUMMMSFZPPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.39, ALogP 2.09, HBA 6, HBD 3, PSA 136.82, QED 0.66
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: HDMSKTALDJMCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78