lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc([C@H]2CC[C@H](N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)c1
InChIKey: WVKGDXFNLLPPQP-UEVCKROQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 518.56, ALogP 5.34, HBA 4, HBD 2, PSA 79.6, QED 0.51
Compound (SMILES): CC(N)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: DTALPIMAXWLLKW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.5, ALogP 4.41, HBA 3, HBD 2, PSA 57.94, QED 0.69
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3nccs3)[nH]2)CC1
InChIKey: OJVIGOPRQQUQNR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.45, ALogP 4.01, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(O)CCCN1C(=O)c2ccccc2C2C(=O)c3ccccc3C21
InChIKey: BZJJJKWDOPUELD-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I-DNA complex in trapping assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.36, ALogP 3.03, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PBSZUBKCQUPZFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.57, ALogP 3.31, HBA 9, HBD 1, PSA 96.25, QED 0.58
Compound (SMILES): COc1cc(Cl)c(CC(C)N)c(OC)c1
InChIKey: LETSMZRHUXLNTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 229.71, ALogP 2.25, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): CC(C)CSc1ccc(CC(C)N)cc1
InChIKey: CMGJSVMGFVYVHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 223.38, ALogP 3.32, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)cc1Br
InChIKey: NYNOBRTYKCVRJN-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 281.11, ALogP 1.35, HBA 3, HBD 1, PSA 54.86, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4cccc(Cl)c4)[nH]c3c2=O)CC1
InChIKey: XLQSBZDIAONQNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): OCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: UANTVCVPTQKDOV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 365.45, ALogP 4.05, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): CN1CCC(c2cc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: UVANMEJFBICJHW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 352.43, ALogP 5.44, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: SBOKKVUBLNZTCT-OUKQBFOZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.88, ALogP 6.03, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3Br)cc2)OC1(C)C
InChIKey: XAEALTQLRVNHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.26
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1
InChIKey: IRACCOKHRSONQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 24.01 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: XKOXAHQCOHATFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): CC(=O)CSc1n[n+]2c(C)csc2s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VDKILYNGSUZCJQ-UHFFFAOYSA-M
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 245.37, ALogP 1.93, HBA 5, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CC1(C)OB(c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)OC1(C)C
InChIKey: DGPSUGQAZOKOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.34
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CF)C(O)C(O)C1O
InChIKey: LWRCFNOETMMAJZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 525.44, ALogP 2.54, HBA 7, HBD 5, PSA 136.81, QED 0.22
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3sc1c1c2c2cc(F)ccc2n1C1OC(CF)C(O)C(O)C1O
InChIKey: ZARPJGVOTCPAOC-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 542.49, ALogP 3.27, HBA 8, HBD 4, PSA 121.02, QED 0.25
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1OC(CF)C(O)C(O)C1O
InChIKey: LEHQLDQOIPATGT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.47, ALogP 3.55, HBA 8, HBD 4, PSA 121.02, QED 0.19
Compound (SMILES): CCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: QKGAXYSDJGCXBS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 363.48, ALogP 5.47, HBA 2, HBD 1, PSA 31.92, QED 0.65
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O
InChIKey: RUIWUDJYVYEUJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.37, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.74
Compound (SMILES): CCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: NUBPKIDPDKOTSM-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.64, ALogP 2.32, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3cc(-c4ccc(C)cc4)[nH]c3c2=O)CC1
InChIKey: PIDRNRGPXNGKMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 82.99 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 86.36, QED 0.43
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: NYJGMCHMTZCYSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.56, ALogP 2.99, HBA 9, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: PEOPNFFYHMAVJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrate preincubated for 2 mins followed by [gamma-32P]-ATP addition measured after 15 mins by beta plate counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.39, ALogP 3.82, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AQJAMZITIBBKLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.59, ALogP 2.87, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIKey: NBQXGCYGWSWENM-HDICACEKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cn(Cc2cccc(F)c2)c(=O)[nH]c1=O
InChIKey: FAEWBTNEARLWTC-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 234.23, ALogP 1.03, HBA 3, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c(=O)[nH]c1=O
InChIKey: HQGNIIRBTATAQE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 252.22, ALogP 1.17, HBA 3, HBD 1, PSA 54.86, QED 0.87
Compound (SMILES): O=C(O)c1cc(Cl)ccc1O
InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 esterase activity by spectrophotometry
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 172.57, ALogP 1.74, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc(-c4ccc(Cl)cc4)[nH]c3c2=O)CC1
InChIKey: MOIUZUKSUMOMKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1
InChIKey: YYJNOYZRYGDPNH-MFKUBSTISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) heart submitochondrial particle NDH1 assessed as NADH-DB reductase activity
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 421.5, ALogP 5.03, HBA 7, HBD 0, PSA 74.94, QED 0.3
Compound (SMILES): OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
InChIKey: QSUSKMBNZQHHPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence polarisation (FP) assay for inactive p38alpha MARK: FP signals were measured with a PHERAstar microplate reader (BMG Labtech) using black, low-binding half-area 96 well plates (Corning). Each binding data point was carried out in duplicate or triplicate. Data were recorded in millipolarisation (mP) units and measured at an excitation wavelength of 485 nm and an emission wavelength of 520 nm. Tris(hydroxymethyl)aminomethane (Tris) assay buffer was used in all binding experiments and consisted of 10 mM Tris, 50 nM potassium chloride, and 3.5 mM 3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate (Chaps) at pH 8.0. The recombinant inactive His-tag p38α MAPK used in the ligand binding assays were prepared as described by Bukhtiyarova et al.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.51, ALogP 5.12, HBA 4, HBD 1, PSA 50.94, QED 0.42
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3cccc(F)c3)[nH]2)CC1
InChIKey: OQSUGSRHOXSGOO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: ZMDMPUVIZFSSCM-NQIIRXRSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.57, ALogP 2.48, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): CCCc1c(OC(C)(C)C(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: JYSPMAJXLWXDMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.29, ALogP 4.04, HBA 4, HBD 1, PSA 72.56, QED 0.89
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccccc3)cc21
InChIKey: WMNVYPIDBPUURP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.46, ALogP 3.26, HBA 6, HBD 2, PSA 106.66, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]cnc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: XVALFXOLDAVCKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.45, ALogP 3.4, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: VQVKHCWYXCFZSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant Mitogen activated protein kinase p38 alpha activity using ATP[gamma-33P] and EGFR 21mer-peptide
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.56, ALogP 4.7, HBA 6, HBD 2, PSA 106.66, QED 0.46
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)NC(C)C4)cn3)ncc12
InChIKey: RVRDNOJFPRMUSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.46, ALogP 4.3, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: GGNIULHSXFVFEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.53, ALogP 3.39, HBA 9, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: QHXAANLQXKLJSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1cn(Cc2ccc(Br)cc2)c(=O)[nH]c1=O
InChIKey: PCEMNJLLHJFLAF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 295.14, ALogP 1.66, HBA 3, HBD 1, PSA 54.86, QED 0.92
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccn3)ncc12
InChIKey: QZDZRDATWGQUSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 >= 763 nM (pChEMBL 6.117000102996826)
Descriptors: MW 400.28, ALogP 4.12, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): COC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: MCUJLMXLVVYABG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.1, ALogP 5.4, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: CZWPQBKQWPIDLE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.15, ALogP 6.18, HBA 4, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: RVSLLQIPFFIMSB-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 15 pM [125I]MCH from human MCH1R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.51, ALogP 5.09, HBA 5, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: QEWCDBOSGBDOOY-UZLBHIALSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(F)cc3[nH]c1c1c2c2ccc(F)cc2n1C1OC(CO)C(F)C(O)C1O
InChIKey: XEUHRKVTEHZTOH-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.44, ALogP 2.54, HBA 7, HBD 5, PSA 136.81, QED 0.22
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1OC(CO)C(F)C(O)C1O
InChIKey: SWORYDJCKUWKPZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 578.47, ALogP 3.55, HBA 8, HBD 4, PSA 121.02, QED 0.19
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3[nH]c1c1c2c2cc(F)c(F)cc2n1C1OC(CO)C(F)C(O)C1O
InChIKey: KILRUXBJLHWTFD-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 561.42, ALogP 2.82, HBA 7, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(COF)C(F)C(O)C1O
InChIKey: DYAGHGFBWKAUQK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.43, ALogP 3.45, HBA 7, HBD 4, PSA 125.81, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1C1OC(CO)C(F)(F)C(O)C1O
InChIKey: BFHMVGJYMICIPN-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Topoisomerase I activity for single-strand breaks in the DNA substrate
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.43, ALogP 2.84, HBA 7, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: HLZPUXJHOJGNRM-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 445.59, ALogP 1.54, HBA 5, HBD 2, PSA 89.95, QED 0.61
Compound (SMILES): C[C@]1(c2cccc(C#N)c2)CC[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: IYUIEIUSJIXZIL-AZSVPQILSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 2, PSA 79.6, QED 0.48
Compound (SMILES): NCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: VOPOULRVLGISBH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: In vitro inhibition of Eimeria tenella cGMP-dependent protein kinase
Measurement: IC50 = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 378.5, ALogP 4.41, HBA 3, HBD 2, PSA 57.94, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ALEYUGRGWDAOKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.57, ALogP 3.36, HBA 9, HBD 2, PSA 105.04, QED 0.56
Compound (SMILES): CCCCSc1cc(OC)c(CC(C)N)cc1OC
InChIKey: GHEFZUSLOGYDQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 283.44, ALogP 3.49, HBA 4, HBD 1, PSA 44.48, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCCC4)cc3)ncc12
InChIKey: RMNWLVFFWRBNQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.53, ALogP 4.95, HBA 6, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): CCSc1cc(OC)c(CC(CC)NC)cc1OC
InChIKey: UUGSPZDEDYQIBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.44, ALogP 3.36, HBA 4, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCSc1cc(OC)c(CC(CC)NC)cc1OC
InChIKey: DQJVMVFZKQDMNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.46, ALogP 3.75, HBA 4, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3cc[nH]c3c2=O)CC1
InChIKey: LBWMKODYBSZXEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 650.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.43, ALogP 0.85, HBA 6, HBD 2, PSA 86.36, QED 0.7
Compound (SMILES): CNC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1
InChIKey: VHFKZQZMAGFMSY-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.55, ALogP 2.95, HBA 3, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): NC(=O)CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
InChIKey: PPZNRHXFQCQZMR-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: In vitro inhibitory concentration of compound against factor XIIIa
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.56, ALogP 1.53, HBA 10, HBD 2, PSA 165.83, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccccc3Br)cc2)[C@H]1C(=O)NO
InChIKey: MRBPTYYVXXZQBB-BEFAXECRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Br)cc3)cc2)[C@H]1C(=O)NO
InChIKey: UWPHCZNYIWQCKD-APWZRJJASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.41, ALogP 2.68, HBA 6, HBD 3, PSA 116.17, QED 0.4
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3F)cc2)OC1(C)C
InChIKey: XKBNHDVAPLMJLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human recombinant carbonic anhydrase I
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.35
Compound (SMILES): CCSc1ccc(CC(C)N)cc1
InChIKey: WOBAXWXQKSIHCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): O=c1[nH]c2cc[nH]c2c(=O)n1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FSJZSJGMVGQEMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 376.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.87, ALogP 1.88, HBA 5, HBD 2, PSA 77.13, QED 0.7
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: MLKXDPUZXIRXEP-RQZCQDPDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.42, ALogP 4.37, HBA 2, HBD 1, PSA 60.36, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3cc(-c4ccccc4)[nH]c3c2=O)CC1
InChIKey: BSWNYFHBEXMWCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 459.55, ALogP 2.91, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
InChIKey: XZYIYZYWEWKEQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: IEQUHIKSZOVGIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): CCN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S
InChIKey: IUNWESBRRKQPAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.19, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): C=CCN1C(=O)NC(c2ccc(I)cc2)(c2ccc(I)cc2)C1=O
InChIKey: YEWKIZMKNASFIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 544.13, ALogP 3.88, HBA 2, HBD 1, PSA 49.41, QED 0.36
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(C)cc2)n1
InChIKey: HRCGALIBZZWWEE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.37, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccccc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: URXVBXAHCCYCLP-ARDDIDKFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 568.71, ALogP 4.08, HBA 6, HBD 3, PSA 138.87, QED 0.33
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]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2cccc3ccccc23)CCN1CN1CC(=O)N2CCC[C@H]2C1=O
InChIKey: RHPMSRVAUFLOEW-UTKZUKDTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 392.5, ALogP 2.14, HBA 4, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2ccccc2n1
InChIKey: OZEYXJRGJWZYEH-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 309.37, ALogP 2.66, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2cccc(Br)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: JWJHJVXDRRMAIY-ARDDIDKFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 647.61, ALogP 4.84, HBA 6, HBD 3, PSA 138.87, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccnc3ccccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: QDTMICOCARHLRO-QSBHSLRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 619.76, ALogP 4.63, HBA 7, HBD 3, PSA 151.76, QED 0.29
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccnc3cc(C(F)(F)F)ccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: KLLQFMOSUBJXBE-QSBHSLRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 687.76, ALogP 5.65, HBA 7, HBD 3, PSA 151.76, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Sc2ccnc3cc(C(F)(F)F)ccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: OZCBJKVOPWTBBS-QSBHSLRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 703.82, ALogP 6.36, HBA 7, HBD 3, PSA 142.53, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccnc3cc(Cl)ccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: AYUMFEOOWJWUDS-QSBHSLRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 654.2, ALogP 5.28, HBA 7, HBD 3, PSA 151.76, QED 0.26
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(OC(F)(F)F)cc1Cl
InChIKey: KZXLZOGORUOUNE-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.8, ALogP 2.62, HBA 8, HBD 2, PSA 107.69, QED 0.67
Compound (SMILES): COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-MSOLQXFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2C(C)=O)C1
InChIKey: PWCVSHXTKFEXBF-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 262.4, ALogP 3.13, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): C[C@H]1CN(c2cccc3ccccc23)CCN1CCCCN1CC(=O)N2CCCC2C1=O
InChIKey: IPDAZPXSBHMPGF-QHELBMECSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.58, ALogP 2.96, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1
InChIKey: RATBIOFLCYTPEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 398.46, ALogP 0.98, HBA 6, HBD 0, PSA 65.56, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(N)cc2)n1
InChIKey: CTWMONZOQPBQSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.24, ALogP 4.61, HBA 5, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1N
InChIKey: ODXYYPIOITXURW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 276.38, ALogP 3.62, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2C(=O)c2ccccc2)C1
InChIKey: DPSMXTVVZQPEQV-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 324.47, ALogP 4.16, HBA 3, HBD 0, PSA 25.24, QED 0.71
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2CN(C)C)C1
InChIKey: ZJULUTHVMWQMLJ-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.46, ALogP 2.99, HBA 3, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2CN(C)C)C1
InChIKey: ZJULUTHVMWQMLJ-HNNXBMFYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 277.46, ALogP 2.99, HBA 3, HBD 0, PSA 11.41, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: WWDOVXBGLHLBKB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.74, ALogP 5.98, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): COc1ccc2ncc(-n3c(C)c(Cc4cccc(O[C@@H](C)C(=O)O)c4)c4cc(OC(F)(F)F)ccc43)cc2c1
InChIKey: VBLJJBHFZCXXCW-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 550.53, ALogP 6.84, HBA 6, HBD 1, PSA 82.81, QED 0.23
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(I)cc2)n1
InChIKey: XMPGJQRGABEVNV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.12, ALogP 5.63, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): COc1ccc(-n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: WASROFIOUZGJFW-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.49, ALogP 6.29, HBA 5, HBD 1, PSA 69.92, QED 0.31
Compound (SMILES): O=C1NC[C@@]2(CN3CCC2CC3)O1
InChIKey: TYAGAVRSOFABFO-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 182.22, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.58