lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#CCOCCOCCOCCOCCOCC#Cc2cn([C@H]3C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c(=O)[nH]c2=O)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ATYKKTVKFKHXRG-KLESUSOLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Competitive inhibition of C-Terminal histidine-tagged wild type heterodimeric HIV-1 reverse transcriptase p66/p51 assessed as inhibition of dGTP incorporation after 15 mins by PAGE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1032.78
Compound (SMILES): CC(NC(=O)c1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: IEPQPXPEKYHJHZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.39, ALogP 4.38, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3ccncc3)oc2c1
InChIKey: YUFRXADFMZVJFT-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2nc(-c3cncs3)oc2c1
InChIKey: KFILXSQZALIXAT-JTQLQIEISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.3, ALogP 5.66, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cc(Cl)c2oc(-c3ccncc3)nc2c1
InChIKey: IMCCPFUSTJATTJ-NSHDSACASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.72, ALogP 6.26, HBA 5, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc2nc(-c3ccncc3)[nH]c2c1
InChIKey: FSTBAYAMTNMSNS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.4, ALogP 4.03, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1
InChIKey: CUZJDOKGMLXGME-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.29, ALogP 5.05, HBA 4, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): CC(Cc1ccccc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: ZDTMGMWJGMCODV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.41, ALogP 4.71, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CC(C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: HEVUROULBIHFRC-CQSZACIVSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.39, ALogP 4.63, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(Cl)c1Cl
InChIKey: UNABWOXPZHNXFV-GFCCVEGCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.28, ALogP 5.94, HBA 4, HBD 1, PSA 68.02, QED 0.45
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1
InChIKey: ZOLPUEOXQAILTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.91, ALogP 2.99, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C)s1
InChIKey: LVJZZDNNQXAXPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 390.49, ALogP 2.65, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: IMJBYEMGFQYCFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.52, ALogP 2.9, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CCCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C
InChIKey: METVKPPIUTYYDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.29, HBA 8, HBD 3, PSA 122.89, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: BGPUFSMDGGQOIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C#N)s1
InChIKey: HMCJMBDXHYZRRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2C#N)s1
InChIKey: CLHJUHZESGJESB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 448.56, ALogP 3.23, HBA 9, HBD 2, PSA 110.07, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C#N)s1
InChIKey: WMMICHSZLWUPOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.52, ALogP 2.98, HBA 9, HBD 3, PSA 101.79, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C#N)s1
InChIKey: BCKLVLDQAAHMQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.53, ALogP 4.56, HBA 8, HBD 2, PSA 89.76, QED 0.64
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1
InChIKey: MCFCYLCLAYXQIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.54, ALogP 3.5, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2F)s1
InChIKey: CKIFWVSQRJHDKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.5, ALogP 3.24, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)s1
InChIKey: HXZXJLLRGFULES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.48, ALogP 3.67, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2Cl)s1
InChIKey: YZRRSIPTHDIILM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 415.95, ALogP 3.76, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCNCC4)c3)ncc2F)s1
InChIKey: ZHXQLMCSTVATST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.53, ALogP 3.63, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.58, ALogP 3.62, HBA 9, HBD 2, PSA 110.07, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: BTDMLZGYAGONHW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: ZTSNAFZQMAUJCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.38, ALogP 4.4, HBA 8, HBD 2, PSA 105.87, QED 0.46
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: JCPWXGQBEYYLTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCC[C@H]1c1ccccc1F
InChIKey: UAZLHNWXMMTNMN-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.35, ALogP 6.24, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc2c(c1)CCO2)N1CCC[C@H]1c1ccccc1F
InChIKey: ZBKVVXBIRJNYOS-LFQPHHBNSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.49, ALogP 5.42, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(O)c1ccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2cc3ccccc3s2)cc1
InChIKey: KLYXPUZRAZLDBP-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.56, ALogP 6.26, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): O=C(O)c1cccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2cc3ccccc3s2)c1
InChIKey: NJDRZGASNSJXSI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.56, ALogP 6.26, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1cccnc1
InChIKey: GWVXTQJIYAYAEZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.54, ALogP 5.95, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCCC1c1ccccn1
InChIKey: BSONHOQFIYHFJW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.54, ALogP 5.95, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): O=C(C(Nc1ccccc1F)c1cc2ccccc2s1)N1CCC[C@H]1c1ccccc1F
InChIKey: KDMNOLXIKGBQOY-XADRRFQNSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.54, ALogP 6.7, HBA 3, HBD 1, PSA 32.34, QED 0.37
Compound (SMILES): O=C(O)c1cccc([C@@H]2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BQAFKNGELRVDNI-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.47, ALogP 6.06, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1Cl
InChIKey: YHHNVBABVWLSCW-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.9, ALogP 7.01, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ccccc1F
InChIKey: YAADCCLDXBJNOI-WTQRLHSKSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1F
InChIKey: YAADCCLDXBJNOI-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ccccc1
InChIKey: HDFIXHABRALQGY-WTQRLHSKSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.46, ALogP 6.36, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1
InChIKey: HDFIXHABRALQGY-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.46, ALogP 6.36, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(O)c1ccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: FTMYPUJRMIYMQK-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.47, ALogP 6.06, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(O)c1cccc(C2CCCN2C(=O)C(Nc2ccccc2F)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BQAFKNGELRVDNI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.47, ALogP 6.06, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccncc1
InChIKey: RCJJCOWBDGKVAY-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 443.44, ALogP 5.76, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccn1
InChIKey: IGOIUKBPLOVGEE-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.44, ALogP 5.76, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccnc1
InChIKey: AVVFFRHSJVMZKQ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.44, ALogP 5.76, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): COc1ccccc1C1CCCN1C(=O)C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1
InChIKey: IGZJKPXTCRCOHK-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.48, ALogP 6.37, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): O=C(C(Nc1ccc(F)cc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1Cl
InChIKey: LRORGVCXJBGHMF-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 476.9, ALogP 7.01, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(C(Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1Cl
InChIKey: ZESXQVRBWGQNPS-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 476.9, ALogP 7.01, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1Cl
InChIKey: YHHNVBABVWLSCW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.9, ALogP 7.01, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccc(F)cc1
InChIKey: GAVXBFRZNRYBIJ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1cccc(F)c1
InChIKey: HXZIAKYZHFAAMF-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1F
InChIKey: YAADCCLDXBJNOI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1
InChIKey: HDFIXHABRALQGY-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.46, ALogP 6.36, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ccccc1Cl
InChIKey: NJFFZUGRZLQNCT-WTQRLHSKSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.91, ALogP 6.88, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): O=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1Cl
InChIKey: NJFFZUGRZLQNCT-NQCNTLBGSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.91, ALogP 6.88, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): COc1ccccc1C1CCCN1C(=O)C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: AIKKYHIHWVTOMZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.49, ALogP 6.23, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): O=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1F
InChIKey: BQIBFWUVGIECIX-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.46, ALogP 6.36, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(C(Nc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1
InChIKey: ONGLYJWPJGCEBN-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.47, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC(=O)Oc1c(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)ccc2ccccc12
InChIKey: YSJFJLVKRIIGBM-FULHLAJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.47, ALogP 6.66, HBA 7, HBD 0, PSA 89.68, QED 0.14
Compound (SMILES): CC(=O)Oc1c(/N=N/c2ccc(C3=N/C(=C/c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)ccc2ccccc12
InChIKey: WPCCPPBKOMXRMR-BHIVDSRPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.47, ALogP 7.42, HBA 8, HBD 0, PSA 98.91, QED 0.11
Compound (SMILES): CC(=O)Oc1ccc2ccccc2c1/N=N/c1ccc(C2=N/C(=C/c3ccc(F)cc3)C(=O)O2)cc1
InChIKey: XIFFGWZICDAOQA-IPMXNFBBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.47, ALogP 6.66, HBA 7, HBD 0, PSA 89.68, QED 0.14
Compound (SMILES): CC(=O)Oc1ccc2ccccc2c1/N=N/c1ccc(C2=N/C(=C/c3ccc(OC(F)(F)F)cc3)C(=O)O2)cc1
InChIKey: YFUFDONBSAKEIP-PJQQLSOJSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.47, ALogP 7.42, HBA 8, HBD 0, PSA 98.91, QED 0.11
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(F)cc4)C(=O)O3)cc2)cc1
InChIKey: WCRMZUNRWGJCNK-GENGHUQRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.44, ALogP 5.65, HBA 6, HBD 0, PSA 66.62, QED 0.31
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1
InChIKey: IXAJXZFUXYJONF-DPMJQKAWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as decrease in L-DOPA chrome formation using L-DOPA as substrate preincubated with enzyme for 10 mins prior to substrate addition measured for 10 mins by spectrophotometric assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.45, ALogP 6.41, HBA 7, HBD 0, PSA 75.85, QED 0.23
Compound (SMILES): COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: YYHQMSJBLNLPNZ-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 338.39, ALogP 1.01, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3CCOC)ccc21
InChIKey: LBLRFYICWPZBDS-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 394.49, ALogP 2.21, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: RLJGXAITFUWYPG-AWEZNQCLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as decrease in AMC release using Ac-Val-Glu-Ile-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 412.48, ALogP 2.16, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): COCCCC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SPDJJLYKOMVCHO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.41, ALogP 1.4, HBA 5, HBD 1, PSA 92.78, QED 0.62
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3CCCOC)ccc21
InChIKey: VOOBNDVVTJIXRQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.52, ALogP 2.6, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): COCCCC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: ARFCZUGOPLBBRE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.51, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): CCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: HXUPHCGGBPAAGP-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 338.39, ALogP 1.01, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC)ccc21
InChIKey: LRIRHRYRLCJRQA-AWEZNQCLSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as decrease in AMC release using Ac-Val-Glu-Ile-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 394.49, ALogP 2.21, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CCOC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
InChIKey: ONFHORMKUAUOAQ-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.48, ALogP 2.16, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COCCF)cc2C1=O
InChIKey: JIGINUVOBXKAOL-JTQLQIEISA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 356.38, ALogP 0.96, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCCF)ccc21
InChIKey: FLSOPDBNBOFSSL-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.48, ALogP 2.16, HBA 5, HBD 0, PSA 83.99, QED 0.46
Compound (SMILES): O=C1C(=O)N(CCCCF)c2ccc(S(=O)(=O)N3CCC[C@H]3COCCF)cc21
InChIKey: IDXGNHSBSFGHCS-AWEZNQCLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as decrease in AMC release using Ac-Asp-Glu-Val-Asp-AMC as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 10 mins by fluorescence microplate analysis
Measurement: IC50 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 430.47, ALogP 2.1, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: LUGGYQMGVDEADM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.52, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1n[nH]c(=O)c2ccccc12
InChIKey: IUBSMBJKUKVEMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): O=C(Nc1n[nH]c(=O)c2ccccc12)c1ccccc1
InChIKey: QJTLABUZTOUGRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 2.18, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)c(NCCN2CCCCC2)n[nH]1
InChIKey: LXQYIUPKMFXKCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.33, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(Nc2cc(-c3ccccc3)c(=O)[nH]n2)CC1
InChIKey: JDBJGXAPKLXWIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.94, HBA 4, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): O=c1[nH]nc(NCc2ccccc2)c2ccccc12
InChIKey: XIBKLTSPKVNVHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 2.54, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCNc1n[nH]c(=O)c2ccccc12
InChIKey: PKOUYWDLNAQHQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.74, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=c1[nH]nc(NCCN2CCCCC2)c2ccccc12
InChIKey: OGZFZPWPHLDWHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.82, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(Nc2n[nH]c(=O)c3ccccc23)CC1
InChIKey: TZTKZWHWIGFEOE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.32, ALogP 1.43, HBA 4, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CC(=O)Nc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: SZFFFKYNIZCDRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.4, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: BAWMPJVXHFCXRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: YLTAJJJPAWSRTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.4, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): Nc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: YJGAKEQOUFXKBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(Cl)nn1)c1ccccc1
InChIKey: AASSEJKCAXVCCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.76, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)c(=O)[nH]n1)c1ccccc1
InChIKey: LBOBMZIDBNBJSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 2.69, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CCCCCC(=O)N(C(=O)CCCCC)c1nnc(Cl)c2ccccc12
InChIKey: ROTDOXLYTBSLFS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.9, ALogP 5.3, HBA 4, HBD 0, PSA 63.16, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N(C(=O)Cc1ccccc1)c1nnc(Cl)c2ccccc12
InChIKey: QBWNEDQBURXQGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 4.63, HBA 4, HBD 0, PSA 63.16, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(Cl)c2ccccc12
InChIKey: BWKSAYXWQLOPKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP 3.46, HBA 3, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(=O)N(C(C)=O)c1n[nH]c(=O)c2ccccc12
InChIKey: ZBHJBIHUEATYLR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.24, ALogP 0.82, HBA 4, HBD 1, PSA 83.13, QED 0.81
Compound (SMILES): CC(C)C(=O)N(C(=O)C(C)C)c1n[nH]c(=O)c2ccccc12
InChIKey: JKQOSPDUIVJFRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 2.09, HBA 4, HBD 1, PSA 83.13, QED 0.94