lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)Nc1n[nH]c(=O)c2ccccc12
InChIKey: KTWFYVAERAFDCP-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 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: 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 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: 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 203.2, 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: 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 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: 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 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: 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 229.28, 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: 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 229.28, 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: 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): COc1ccc2c(c1)nc(-c1ccc(C)c(Cl)c1)n2-c1ccnc(NC2CCCCC2)c1
InChIKey: QZKPHMPRUAZGCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to N-terminal His6X-tagged human recombinant JNK3 catalytic domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.98, ALogP 6.8, HBA 5, HBD 1, PSA 51.97, QED 0.37
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 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](Nc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: IMBVKBZWLRXRAW-LBPRGKRZSA-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 = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate addition by spectrophotometry
Measurement: IC50 = 10 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
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 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): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccccn3)nc2c1
InChIKey: BOKHENFMKIHRHD-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 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 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](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3cncs3)nc2c1
InChIKey: LBUUHNZXSNNMFD-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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 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](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccc[nH]3)nc2c1
InChIKey: DMGLKSQZSSANNW-HNNXBMFYSA-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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 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): CC(Oc1c(Cl)cccc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: KZGJTHBUENTSJX-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 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.25, ALogP 5.21, HBA 5, HBD 1, PSA 77.25, QED 0.48
Compound (SMILES): CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: VIIHAWVNRZJWJG-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 437.5, ALogP 6.09, HBA 5, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QCNXGTHMVPSAAC-MRXNPFEDSA-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 409.45, ALogP 5.45, HBA 5, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QCNXGTHMVPSAAC-INIZCTEOSA-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 409.45, ALogP 5.45, HBA 5, HBD 1, PSA 77.25, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccco2)SC1=S
InChIKey: DFCZJGAFQKNSEX-DAXSKMNVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 269.3, ALogP 1.57, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: RGJUEHCLCQAVGK-YVMONPNESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 280.33, ALogP 1.37, HBA 5, HBD 1, PSA 70.5, QED 0.67
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIKey: JKKCRRFBFGBHPL-JYRVWZFOSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 342.4, ALogP 3.19, HBA 5, HBD 1, PSA 70.5, QED 0.68
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: FKYJPXSXWUDCOY-PTNGSMBKSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 370.45, ALogP 2.98, HBA 5, HBD 1, PSA 70.5, QED 0.64
Compound (SMILES): COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIKey: ZSDAFWXYRGKVDO-NVNXTCNLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 415.45, ALogP 3.28, HBA 7, HBD 2, PSA 104.14, QED 0.45
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(Br)c1
InChIKey: OTYMLMRHOPDJMX-YVMONPNESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1Nc1ccccc1
InChIKey: RZURXWTWXDLPAH-ZSOIEALJSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 381.31, ALogP 5.22, HBA 4, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
InChIKey: MHRABWCKJSVDSK-QPEQYQDCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.85, ALogP 3.89, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
InChIKey: GOTSHXUIWCSXBV-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.87, ALogP 4.28, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
InChIKey: BMSIUYNXHXLUPO-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.9, ALogP 4.67, HBA 5, HBD 1, PSA 70.75, QED 0.55
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
InChIKey: QKGYQYGCEPXQGO-ATVHPVEESA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.95, ALogP 5.45, HBA 5, HBD 1, PSA 70.75, QED 0.34
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: RXVQGIXCWXKRCJ-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.87, ALogP 4.28, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: XORUVTKTHXDEIZ-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.9, ALogP 4.66, HBA 5, HBD 1, PSA 70.75, QED 0.57
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
InChIKey: YGLUYWUCUITNSZ-DHDCSXOGSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.35, ALogP 5.32, HBA 5, HBD 1, PSA 70.75, QED 0.48
Compound (SMILES): CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
InChIKey: QQLQLMZZXTVYSS-NVNXTCNLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.35, ALogP 5.32, HBA 5, HBD 1, PSA 70.75, QED 0.5
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
InChIKey: ICANFXDIMLZIQX-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.35, ALogP 5.32, HBA 5, HBD 1, PSA 70.75, QED 0.48
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: JDGZTYYDQGRYGF-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 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 381.38, ALogP 4.2, HBA 7, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): CNc1nc(CC(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: LTPKYPDZFVTFOH-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 = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.46, ALogP 3.14, HBA 8, HBD 3, PSA 122.89, QED 0.53
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: BXMBIVXDTXURDF-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: FPHITTVVVWKENE-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.44, ALogP 3.05, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: BWONSNVPSAEXDY-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: CDKRFBBXZQUTDX-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.44, ALogP 2.03, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: ASUFRYKYWHJUIO-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1
InChIKey: GAFYDJGFHJBXQQ-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 402.51, ALogP 2.91, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PHDVEAVKGNZPQH-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 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.57, ALogP 4.06, HBA 8, HBD 3, PSA 78, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(C(=O)NC(C)C)c3n2)cc(OC)c1OC
InChIKey: WWUBOSRORWJGRU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.41, ALogP 2.79, HBA 6, HBD 2, PSA 98.36, QED 0.69
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(C(=O)NC(C)CO)c3n2)cc1OC
InChIKey: IVTZBZBZVFLWIS-UHFFFAOYSA-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 356.38, ALogP 1.75, HBA 6, HBD 3, PSA 109.36, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12
InChIKey: QROQIIGDSDRLDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.83, ALogP 3.3, HBA 5, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(Cl)cc21
InChIKey: GYZYQCKKUYZJRF-UHFFFAOYSA-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 382.86, ALogP 3.69, HBA 5, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(F)cc21
InChIKey: HKBLCHGSYCZHEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.4, ALogP 3.18, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): C[C@@H](CO)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12
InChIKey: INNBDJOVFDAQNL-VIFPVBQESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.83, ALogP 2.28, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccc(Cl)cc21
InChIKey: ZTKGGBYPPJDSRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 108.72, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H]4C[C@H](O)C4)c3n2)c2ccc(F)cc21
InChIKey: USLKIBNDGILVSI-XYPYZODXSA-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 380.38, ALogP 1.9, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21
InChIKey: MUUWFGCCXBFENT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 2, PSA 97.72, QED 0.53
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(CO)ccc21
InChIKey: XZSAELDLIRYMCC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 378.44, ALogP 2.53, HBA 6, HBD 3, PSA 108.72, QED 0.51
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc2C1=O
InChIKey: GVDPRYVLNDBZSG-VIFPVBQESA-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.36, ALogP 1.55, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)ccc21
InChIKey: AJJFEZDYZOETDJ-ZDUSSCGKSA-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 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 448.46, ALogP 2.75, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): O=C1C(=O)N(CCCCF)c2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc21
InChIKey: HOUWXSCEZSJNPK-ZDUSSCGKSA-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.45, ALogP 2.7, HBA 5, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
InChIKey: UWUPKVZQISLSSA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCOCC4)c3n2)cn1
InChIKey: WVFYKPHMSAZPQO-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.43, ALogP 1.84, HBA 7, HBD 2, PSA 105.92, QED 0.73
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)cc3)cnc2N1
InChIKey: MLNSAGOBCFMEKI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.46, ALogP 2.5, HBA 7, HBD 2, PSA 108.92, QED 0.67
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1
InChIKey: FFGUSRSMWFYKGK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr by sandwich immunoassay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.44, ALogP 2.39, HBA 7, HBD 2, PSA 114.37, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: SIAUYACHYFBZDT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 435.5, ALogP 1.81, HBA 6, HBD 2, PSA 135.48, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: MITILXZACLZTNS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.44, ALogP 1.31, HBA 6, HBD 1, PSA 126.69, QED 0.58
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FNJXBCFONRBCTC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 391.41, ALogP 1.39, HBA 6, HBD 1, PSA 126.69, QED 0.59
Compound (SMILES): CCCN(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: RMPVLRJGGKATLL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 2.17, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: YPBIOHPEFGEQBR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 467.5, ALogP 2.96, HBA 6, HBD 1, PSA 126.69, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: KQSWLHJRKFBMCO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 405.43, ALogP 1.39, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: XKQZXTSKXWWMHQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.42, ALogP 1.53, HBA 6, HBD 1, PSA 126.69, QED 0.53
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: LYXZQXBYTWTCAY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.42, ALogP 1.53, HBA 6, HBD 1, PSA 126.69, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: KULMLMNWACXWQF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 481.53, ALogP 2.96, HBA 6, HBD 1, PSA 126.69, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: KLVSEGKGOPHXBX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 445.5, ALogP 2.13, HBA 6, HBD 1, PSA 126.69, QED 0.54
Compound (SMILES): CC(C)N(C(=O)CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(C)C
InChIKey: HWHATPSTSQCYEF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 385.44, ALogP 1.37, HBA 6, HBD 1, PSA 126.69, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: WGKGLFWJXVHARJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 446.49, ALogP 1.08, HBA 7, HBD 1, PSA 129.93, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: HFJFCGZRYWLRRQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 464.48, ALogP 1.22, HBA 7, HBD 1, PSA 129.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: JNVGTGVGKGEISU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 464.48, ALogP 1.22, HBA 7, HBD 1, PSA 129.93, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: CGYAWIPYIIQQBH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 514.48, ALogP 2.1, HBA 7, HBD 1, PSA 129.93, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: BLGJZQHRTADWGH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 369.4, ALogP 0.74, HBA 6, HBD 1, PSA 126.69, QED 0.6
Compound (SMILES): CC1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: ZRZJXQBUNCPJIH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 383.43, ALogP 0.99, HBA 6, HBD 1, PSA 126.69, QED 0.6
Compound (SMILES): CN1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIKey: UKJSTHOHCVSEOR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 384.41, ALogP -0.5, HBA 7, HBD 1, PSA 129.93, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIKey: UMPFZEIIFBTWPW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 449.53, ALogP 2.2, HBA 6, HBD 2, PSA 135.48, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: RFJVRIQPCXJGMB-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 431.47, ALogP 1.7, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CN(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GLOCRLJOEKEMTJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 405.43, ALogP 1.78, HBA 6, HBD 1, PSA 126.69, QED 0.55
Compound (SMILES): CCCN(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: FVERNMVWCQPUBH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.49, ALogP 2.56, HBA 6, HBD 1, PSA 126.69, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: JGDSAQCMPWKIQK-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 419.46, ALogP 1.78, HBA 6, HBD 1, PSA 126.69, QED 0.51
Compound (SMILES): CN(Cc1ccccc1F)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: GIMGMABGNMEWQR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.45, ALogP 1.92, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: APYYXLYDABDOCF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.45, ALogP 1.92, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-]
InChIKey: KCNOCZKBJCEGIR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.56, ALogP 3.35, HBA 6, HBD 1, PSA 126.69, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: JANGEBGJRVNCNX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 459.52, ALogP 2.52, HBA 6, HBD 1, PSA 126.69, QED 0.5
Compound (SMILES): CC(C)N(C(=O)CCNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(C)C
InChIKey: FBMHXYQYTGEMHC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 399.47, ALogP 1.76, HBA 6, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: RYLWHSFQGZWDLL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 460.51, ALogP 1.47, HBA 7, HBD 1, PSA 129.93, QED 0.49
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCNC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: LFDIAWFQGDLDGG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 474.54, ALogP 1.78, HBA 7, HBD 1, PSA 129.93, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIKey: DUDDEPCJJBUVQR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 478.5, ALogP 1.61, HBA 7, HBD 1, PSA 129.93, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: IHPPJKOOQZXXOZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR (unknown origin) interaction to SRC2-3 peptide by fluorescence polarization assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 478.5, ALogP 1.61, HBA 7, HBD 1, PSA 129.93, QED 0.47