lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3068 nM (pChEMBL 5.510000228881836)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at an N-terminal 6xHis-GST-tag human RORc-LBD assessed as inhibition of recruitment of the SRC1 co-activator peptide after 3 hrs by time-resolved FRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: HPBWJIMRZDSWSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.42, ALogP 5.11, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1Cc1ccccc1
InChIKey: XATNEAMXYXBFBX-HJGLZJKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.6, ALogP 3.32, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: GMYGREYAJXZCDV-VXDHFRBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.53, ALogP 2.54, HBA 6, HBD 1, PSA 71.47, QED 0.74
Compound (SMILES): CC(C)CN1CC[C@@]23c4c5ccc(O)c4OCO[C@]46CC[C@@]2(O[C@H](C(=O)N4Cc2ccccc2)[C@H]63)[C@H]1C5
InChIKey: UPAZZKNYLSZQFB-HJGLZJKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 502.61, ALogP 3.57, HBA 6, HBD 1, PSA 71.47, QED 0.69
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1c1ccccc1
InChIKey: MWNDHOWKMXFYLQ-HRPGWMCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 486.57, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.72
Compound (SMILES): O=C1[C@H]2O[C@@]34CC[C@@]5(OCOc6c(O)ccc7c6[C@@]3(CCN(CC3CC3)[C@@H]4C7)[C@H]25)N1CCc1ccccc1
InChIKey: ASWPFFLMSHOYIM-NLIGWKNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells by CellKey method
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 514.62, ALogP 3.37, HBA 6, HBD 1, PSA 71.47, QED 0.66
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: BPTCJGVNSUEYAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 388.47, ALogP 3.13, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 33740 nM (pChEMBL 4.46999979019165)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)C1CCc2cc(Oc3ccccc3)ccc2O1
InChIKey: HPBWJIMRZDSWSC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli using [14C]oleamide as substrate assessed as oleic acid formation by Dixon plot analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.42, ALogP 5.11, HBA 6, HBD 0, PSA 74.45, QED 0.44
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U6B2
Assay: Antagonist activity at recombinant mouse EBI2 receptor expressed in CHO cells assessed as inhibition of NIBR51-induced intracellular calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of HER1 (unknown origin)
Measurement: IC50 > 16670 nM (pChEMBL 4.7779998779296875)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of 0.33 nM oxysterol-induced [35S]GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 9142 nM (pChEMBL 5.039999961853027)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of 0.1 nM oxysterol-induced [35S]GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin)
Measurement: IC50 = 13330 nM (pChEMBL 4.880000114440918)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of 0.33 nM oxysterol-induced [35S]GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as substrate phosphorylation using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at recombinant human EBI2 receptor expressed in CHO cells assessed as inhibition of 0.1 nM oxysterol-induced [35S]GTPgammaS binding after 1 hr by scintillation counting analysis
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cell viability in osteosarcoma cell line U2OS)) EUB0000121b CDK9
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of oxysterol-induced calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Affinity Phenotypic Cellular interaction: (MTT assay (cell viability in osteosarcoma cell line KHOS)) EUB0000121b CDK9
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1
InChIKey: OFHXXBRBGWUOHR-NYYWCZLTSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at EBI2 receptor in human U937 cells assessed as inhibition of oxysterol-induced calcium release measured for 3 mins by FLIPR assay
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 429.31, ALogP 3.46, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Affinity Phenotypic Cellular interaction: (Phenotypic activity (Transcription assay, inhibition of P-TEFb-dependent in vitro transcription in HEK293T cells, using 100 uM ATP)) EUB0000121b CDK9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 17910 nM (pChEMBL 4.75)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Affinity Biochemical interaction: (TR-FRET phosphorylation assay (conc. ATP = Km)) EUB0000121b CDK9
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK-induced calcium flux in human Ramos cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Selectivity interaction (Radiometric assay (Reaction Biology)) EUB0000121b CAMK4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human Ramos cells by Western blotting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK7
Measurement: IC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human tonsilar B cells assessed as inhibition of IL6 expression after 1 hr by EIA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Kit (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK-mediated proliferation in human tonsilar B cells assessed as [3H]thymidine incorporation after 1 hr by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK1
Measurement: IC50 = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG after 60 mins by competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK-mediated CD86 surface expression in human peripheral blood mononuclear cells after 18 hrs by antibody-based FACS analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK2
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK-mediated CD86 surface expression in mouse splenic B cells after 18 hrs by antibody-based FACS analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK2
Measurement: IC50 = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK4
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Selectivity interaction ( In-vitro potency (TR-FRET-based LANCE Ultra assay)) EUB0000121b CDK6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK9
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Selectivity interaction (LanthaScreen Eu Kinase Binding Assay (Invitrogen)) EUB0000121b CDK9
Measurement: IC50 = 1014 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Selectivity interaction (Radiometric assay (Reaction Biology)) EUB0000121b GSK3A
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: LMMJFBMMJUMSJS-UHFFFAOYSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.47, ALogP 2.68, HBA 8, HBD 2, PSA 136.31, QED 0.39
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22