lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1
InChIKey: IEPQPXPEKYHJHZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 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-CQSZACIVSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 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 = 10 nM (pChEMBL 8)
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 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 = 34 nM (pChEMBL 7.46999979019165)
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 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 = 845 nM (pChEMBL 6.070000171661377)
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: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant His6 tagged CDK9/CyclinT1 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 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 = 43 nM (pChEMBL 7.369999885559082)
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 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 = 56 nM (pChEMBL 7.25)
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 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 = 26 nM (pChEMBL 7.579999923706055)
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 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 = 39 nM (pChEMBL 7.409999847412109)
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 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 = 42 nM (pChEMBL 7.380000114440918)
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 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 = 42 nM (pChEMBL 7.380000114440918)
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 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 = 20 nM (pChEMBL 7.699999809265137)
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 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 = 20 nM (pChEMBL 7.699999809265137)
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 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 = 45 nM (pChEMBL 7.349999904632568)
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 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 = 85 nM (pChEMBL 7.070000171661377)
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 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 = 131 nM (pChEMBL 6.880000114440918)
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 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 = 320 nM (pChEMBL 6.5)
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 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 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 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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): COCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: YYHQMSJBLNLPNZ-JTQLQIEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 349 nM (pChEMBL 6.460000038146973)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 94.3 nM (pChEMBL 7.03000020980835)
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-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 = 12.3 nM (pChEMBL 7.909999847412109)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 1580 nM (pChEMBL 5.800000190734863)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 170 nM (pChEMBL 6.769999980926514)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 184 nM (pChEMBL 6.739999771118164)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 1120 nM (pChEMBL 5.949999809265137)
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-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 = 64.6 nM (pChEMBL 7.190000057220459)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 365 nM (pChEMBL 6.440000057220459)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 346 nM (pChEMBL 6.460000038146973)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 4.79 nM (pChEMBL 8.319999694824219)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 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 = 74.3 nM (pChEMBL 7.130000114440918)
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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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
Compound (SMILES): CCCCCC(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: KTWFYVAERAFDCP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 2.44, HBA 3, HBD 2, PSA 74.85, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c(=O)c2ccccc12
InChIKey: WWXFOMHPLZJHIM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CC(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: SBENBKBGEBCBOQ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 203.2, ALogP 0.88, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=c1[nH]nc(NCc2ccccc2)cc1-c1ccccc1
InChIKey: LRPOPHRCMQYGOX-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2)c(NCc2ccccc2)n[nH]1
InChIKey: UROPZWAWTPPCPE-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCNc1cc(-c2ccccc2)c(=O)[nH]n1
InChIKey: IQBGZUYOTBOWHC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.26, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CCCNc1n[nH]c(=O)cc1-c1ccccc1
InChIKey: ZZTSHIGDKBBFPG-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 2.26, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=c1[nH]nc(NCCN2CCCCC2)cc1-c1ccccc1
InChIKey: ZOXMRNGTWNLXOH-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of pig brain CK1 using RRKHAAIGpSAYSITA as substrate 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): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: ZYTXTXAMMDTYDQ-DGEXFFLYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.75, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IMBVKBZWLRXRAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.29, ALogP 5.64, HBA 5, HBD 2, PSA 80.05, QED 0.43
Compound (SMILES): C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IMBVKBZWLRXRAW-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 427.29, ALogP 5.64, HBA 5, HBD 2, PSA 80.05, QED 0.43
Compound (SMILES): C[C@H](Nc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: BVBCCFZWMVOJEU-INIZCTEOSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.46, ALogP 5.48, HBA 5, HBD 2, PSA 80.05, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HRXGXBGJVNUGSX-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(C(F)(F)F)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: MAYPUBCAAAFKRQ-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.83, ALogP 5.97, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: PWBTYBHLXLDUDX-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.83, ALogP 4.86, HBA 7, HBD 1, PSA 120.39, QED 0.34
Compound (SMILES): COc1cccc(O[C@@H](C)C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1OC
InChIKey: GMAPNQAGUQCFQS-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.44, ALogP 4.31, HBA 7, HBD 1, PSA 95.71, QED 0.48
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: ZIBHGUFJAOXNSU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.29, ALogP 6.21, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: DCYISAAVJNXOMS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: BOKHENFMKIHRHD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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)Nc1ccc2oc(-c3cncs3)nc2c1
InChIKey: DKQDLZHSFUBUCK-JTQLQIEISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.3, ALogP 5.66, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3cncs3)nc2c1
InChIKey: LBUUHNZXSNNMFD-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.47, ALogP 5.51, HBA 6, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CC(Oc1ccc(Cl)c2ccccc12)C(=O)Nc1ccc2oc(-c3cncs3)nc2c1
InChIKey: MCPYCPHYSXCNFM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 449.92, ALogP 6.16, HBA 6, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3nccs3)nc2c1
InChIKey: BNOKIFBZSXYOCT-JTQLQIEISA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.3, ALogP 5.66, HBA 6, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccc[nH]3)nc2c1
InChIKey: DMGLKSQZSSANNW-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.43, ALogP 5.38, HBA 4, HBD 2, PSA 80.15, QED 0.42
Compound (SMILES): CC(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ncccn3)nc2c1
InChIKey: JEMRJBHXGAQYMP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.43, ALogP 4.84, HBA 6, HBD 1, PSA 90.14, QED 0.45
Compound (SMILES): CC(Oc1ccccc1)c1cn(-c2ccc3oc(-c4cncs4)nc3c2)nn1
InChIKey: ZYJZCTJYNQBLIL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.44, ALogP 4.67, HBA 8, HBD 0, PSA 78.86, QED 0.43
Compound (SMILES): C[C@H](Oc1cccc2ccccc12)C(=O)N(C)c1ccc2oc(-c3cncs3)nc2c1
InChIKey: LDHSBRXXLVRYKA-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 429.5, ALogP 5.53, HBA 6, HBD 0, PSA 68.46, QED 0.37
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: YPKWKVVZCNHBFI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.83, ALogP 4.95, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: NYEVDPSLRFLBRX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 393.83, ALogP 4.95, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: VHDONQFQZYLFHS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.39, ALogP 4.3, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): COc1ccc(OC(C)C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1
InChIKey: IVGPIXAITZGSKF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.41, ALogP 4.3, HBA 6, HBD 1, PSA 86.48, QED 0.53
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HAWUXIAKFTWNEO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.83, ALogP 4.95, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CC(Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: HRXGXBGJVNUGSX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 428.28, ALogP 5.6, HBA 5, HBD 1, PSA 77.25, QED 0.45
Compound (SMILES): CC(Oc1c(Cl)cccc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: KZGJTHBUENTSJX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
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): CC(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QCNXGTHMVPSAAC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 409.45, ALogP 5.45, HBA 5, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): CC(Oc1ccc(Cl)c2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: XQDNYWOUGDXBJB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay in presence of BSA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.89, ALogP 6.1, HBA 5, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: KORTWDBVEHOQGT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH production expressed in Escherichia coli BL21(DE3) preincubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.25, ALogP 5.21, HBA 5, HBD 1, PSA 77.25, QED 0.48