lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1[N+](=O)[O-]
InChIKey: ADBWXKRHRFJRHX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 399.38, ALogP 3.16, HBA 9, HBD 0, PSA 125.43, QED 0.2
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Cl)cc1
InChIKey: WPIFMQRIMCZIGY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 374.81, ALogP 3.59, HBA 7, HBD 0, PSA 82.29, QED 0.38
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: UASIRTUMPRQVFY-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor assessed as inhibition of apelin13-induced cAMP accumulation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.36, ALogP 2.85, HBA 9, HBD 0, PSA 125.43, QED 0.21
Compound (SMILES): N#Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: OYKOAVOVSIXRCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 365.37, ALogP 2.81, HBA 8, HBD 0, PSA 106.08, QED 0.39
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1
InChIKey: KFSRJVDTWFNXLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 408.36, ALogP 3.96, HBA 7, HBD 0, PSA 82.29, QED 0.36
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(Br)cc1
InChIKey: OOHUMMYCLSHXAL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 419.26, ALogP 3.7, HBA 7, HBD 0, PSA 82.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: GBMCYVOEHJIJTI-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 354.39, ALogP 3.25, HBA 7, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: JGVYCKRYIBJFPK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 370.39, ALogP 2.95, HBA 8, HBD 0, PSA 91.52, QED 0.37
Compound (SMILES): CCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: OVGWDLMJFJAXEP-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 384.41, ALogP 3.34, HBA 8, HBD 0, PSA 91.52, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: QNJJOIFIMOKAKY-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 398.44, ALogP 3.73, HBA 8, HBD 0, PSA 91.52, QED 0.34
Compound (SMILES): CCCCOc1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: BUGHHCRBEJONTG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Antagonist activity at APJ receptor expressed in CHOK1 cells assessed as inhibition of apelin13-induced beta-arrestin recruitment after 90 mins by luminescence assay
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 412.47, ALogP 4.12, HBA 8, HBD 0, PSA 91.52, QED 0.22
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C(C)Oc1cc(=O)oc2ccccc12
InChIKey: GROHBJLESHZNGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 74910 nM (pChEMBL 4.119999885559082)
Descriptors: MW 357.79, ALogP 4.16, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(F)cc1F
InChIKey: IGGOZXYNJDWESU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 345.3, ALogP 3.48, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(C)Oc2cc(=O)oc3ccccc23)cc1
InChIKey: ASSTVEILTHMGDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 38710 nM (pChEMBL 4.409999847412109)
Descriptors: MW 339.35, ALogP 3.21, HBA 5, HBD 1, PSA 77.77, QED 0.72
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(C(F)(F)F)cc1C#N
InChIKey: LLKOJVHAJZHGDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 50250 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.33, ALogP 4.09, HBA 5, HBD 1, PSA 92.33, QED 0.66
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)N1CCOCC1
InChIKey: QQUHEKDMKBLNRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 69940 nM (pChEMBL 4.159999847412109)
Descriptors: MW 303.31, ALogP 1.42, HBA 5, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)Nc1cccc2c(=O)[nH]ccc12
InChIKey: SIQKIHDMMSXZHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.37, ALogP 3.04, HBA 5, HBD 2, PSA 101.4, QED 0.53
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: VLLRZHJEDOOFDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.41, ALogP 2.56, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccncc1
InChIKey: POZKCHPKBAHXQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 52390 nM (pChEMBL 4.28000020980835)
Descriptors: MW 310.31, ALogP 2.59, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CC(Oc1cc(=O)oc2ccccc12)C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: FPELOZBZQOVRQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in insect cells using arachidonic acid as substrate incubated for 1 min prior to substrate addition measured for 25 secs by TMPD-based chromogenic assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.5, ALogP 4.43, HBA 4, HBD 1, PSA 68.54, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2ccccc2)[nH]1
InChIKey: JXYKWEADBAYJFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 286.34, ALogP 1.22, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): COc1cccc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3cccc(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)c1
InChIKey: WPNXWMRQUQBZSP-OIBIMAEHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 824.88, ALogP 6.79, HBA 10, HBD 6, PSA 227.92, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3ccccc3)[C@@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H]2c2ccccc2)cc1
InChIKey: RPSBKYFCKWNEMW-UNVJIKSCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 764.83, ALogP 6.77, HBA 8, HBD 6, PSA 209.46, QED 0.1
Compound (SMILES): CCCOc1ccc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OCCC)cc3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)cc1
InChIKey: JVUHGAZCPZCAAA-WSURUOAESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 880.99, ALogP 8.35, HBA 10, HBD 6, PSA 227.92, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3cccc(OCc4ccccc4)c3)[C@@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H]2c2cccc(OCc3ccccc3)c2)cc1
InChIKey: YOYJTRVXRXKLDQ-SFYCTGIHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 977.08, ALogP 9.93, HBA 10, HBD 6, PSA 227.92, QED 0.05
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OCc4ccc(F)cc4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OCc1ccc(F)cc1
InChIKey: XDIQZEZDSPULJB-UYLASBEKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1073.11
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC)c(OCCCc4ccccc4)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OCCCc1ccccc1
InChIKey: GXOPUMSFXISBFU-YBIHTBTLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1093.24
Compound (SMILES): CCOc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OCC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: QAXRBIJFZOUICE-FVWVOGBMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1105.21
Compound (SMILES): CCC(=O)Oc1ccc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)CC)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)cc1OC
InChIKey: DNTIBDFTYUIOTF-PWLVVXBFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 969.01, ALogP 7.42, HBA 14, HBD 6, PSA 280.52, QED 0.05
Compound (SMILES): CCCC(=O)Oc1ccc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)CCC)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)cc1OC
InChIKey: LKVGZPHMARBMPN-OKSULDPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 997.06, ALogP 8.2, HBA 14, HBD 6, PSA 280.52, QED 0.04
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)C(C)C)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)C(C)C
InChIKey: HQRAWJMCOYOPEO-SRLHGVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 997.06, ALogP 7.91, HBA 14, HBD 6, PSA 280.52, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: UKVFVQPAANCXIL-FJVFSOETSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 4169.54
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at rat GLP1R expressed in HEK293 cells assessed as stimulation of cAMP levels incubated for 6 hrs by multiple response element/cAMP response element (MRE/CRE)-driven reporter gene assay
Measurement: EC50 = 846.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1077.16
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JSLFGFBQFKCNSQ-HODZQBKFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1077.16
Compound (SMILES): COc1cc([C@H]2C[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: LBOBTSAFAAPCBZ-WHLCRQNOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.61, ALogP 5.06, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(N)=O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(N)=O)ccc1OC(=O)c1cccs1
InChIKey: BMCCXKOKICALJF-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1075.19
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)OC)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)OC)ccc1OC(=O)c1cccs1
InChIKey: NCGMARZRNGELAT-FVWVOGBMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1105.21
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@]2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: NEGLAHVNMIDVPL-BLDBZDEWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1069.18
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C4CC4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C3CC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: AIEATBDCHAZWKZ-OKSULDPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1013.07
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C4CCC4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C3CCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: LTSNYWDTJJGUQK-UPVSNBQXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1041.13
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(C)=O)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(C)=O)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: XATBHNIUXBBFGH-ZWYVMCSLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 961, ALogP 6.57, HBA 14, HBD 6, PSA 262.06, QED 0.04
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@](NC(=O)c3ccc(NC(=O)CC)cc3)(C(=O)O)[C@@H]2c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIKey: VPBGJWSJVWQQKE-ZCYAONDWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 989.05, ALogP 7.35, HBA 14, HBD 6, PSA 262.06, QED 0.04
Compound (SMILES): O=c1nc(N2CCOCC2)cc(NCc2ccccc2)[nH]1
InChIKey: DGICAMMXPLXXRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 286.34, ALogP 1.22, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): O=c1cc(NCc2ccccc2)nc(N2CCOCC2)[nH]1
InChIKey: XQOHBICEMVPHEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 286.34, ALogP 1.22, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): O=c1cc(NCc2ccccc2)[nH]c(N2CCOCC2)c1
InChIKey: FODTWJXYQNCEAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 142000 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 285.35, ALogP 1.82, HBA 4, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): Nc1nc(NCc2ccccc2)cc(N2CCOCC2)n1
InChIKey: ISFKGOKMJQBEMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 110000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 285.35, ALogP 1.51, HBA 6, HBD 2, PSA 76.3, QED 0.89
Compound (SMILES): N#Cc1nc(NCc2ccccc2)cc(N2CCOCC2)n1
InChIKey: MDKISKMPIFDMRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 295.35, ALogP 1.8, HBA 6, HBD 1, PSA 74.07, QED 0.93
Compound (SMILES): NCc1nc(NCc2ccccc2)cc(N2CCOCC2)n1
InChIKey: OKBUGAJPNKXBNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 299.38, ALogP 1.38, HBA 6, HBD 2, PSA 76.3, QED 0.87
Compound (SMILES): c1ccc(CNc2cc(N3CCOCC3)ncn2)cc1
InChIKey: RTKDLWACQIHAKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2)nc(N2CCOCC2)c1
InChIKey: UVHCZKGPWKCXLX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 327.38, ALogP 2.32, HBA 6, HBD 1, PSA 63.69, QED 0.85
Compound (SMILES): OCc1cc(NCc2ccccc2)nc(N2CCOCC2)c1
InChIKey: OQUKCPQYJNVADS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 299.37, ALogP 2.02, HBA 5, HBD 2, PSA 57.62, QED 0.88
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cccc3ccccc23)[nH]1
InChIKey: VNMOCXVCBXMWMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cccc(Cl)c2Cl)[nH]1
InChIKey: YCOGAHXPHAPPEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 355.23, ALogP 2.53, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cccc(Cl)c2)[nH]1
InChIKey: GBDDVQSQRKRXAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.78, ALogP 1.87, HBA 5, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2ccccc2Cl)[nH]1
InChIKey: LEPSNHYRNMTWMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 320.78, ALogP 1.87, HBA 5, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2cc(Cl)ccc2Cl)[nH]1
InChIKey: UBWLDIYHFNNEKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.23, ALogP 2.53, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): O=c1cc(N2CCOCC2)nc(NCc2c(Cl)cccc2Cl)[nH]1
InChIKey: AQHVBRKMOAEZAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.23, ALogP 2.53, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): O=c1nc(N2CCOCC2)cc(NCc2cccc3ccccc23)[nH]1
InChIKey: OSVKHBLADUMRAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 336.4, ALogP 2.37, HBA 5, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=c1nc(N2CCOCC2)cc(NCc2cccc(Cl)c2Cl)[nH]1
InChIKey: YBHTZNXIGGUDIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.23, ALogP 2.53, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): C[C@H](Nc1cc(N2CCOCC2)nc(=O)[nH]1)c1cccc2ccccc12
InChIKey: HAQACYJAMKDIEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 350.42, ALogP 2.93, HBA 5, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): CCCSc1ncncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: CGOCZIZMEWOUSI-WDEOVPOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 347.48, ALogP 2.65, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): CCCSc1nc(C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: UTOVQHGEYUJTPN-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.52, ALogP 3.56, HBA 4, HBD 2, PSA 62.22, QED 0.79
Compound (SMILES): CCCSc1nc(C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: UKKFANHUOPPJCJ-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.51, ALogP 2.96, HBA 5, HBD 2, PSA 75.11, QED 0.62
Compound (SMILES): CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: RVUNIPZUTBSHTG-OQZFIPPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.54, ALogP 3.29, HBA 5, HBD 3, PSA 74.25, QED 0.67
Compound (SMILES): CCCSc1nc(NC)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: FZJGLFGFJINUAX-GHWFKOBVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 376.53, ALogP 2.69, HBA 6, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): CCCSc1nc(N(C)C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: MEZAJLGYHJTWFV-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.57, ALogP 3.32, HBA 5, HBD 2, PSA 65.46, QED 0.73
Compound (SMILES): CCCSc1nc(N(C)C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: VQFHRWVKAMEZEK-GLPWMUMRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.55, ALogP 2.71, HBA 6, HBD 2, PSA 78.35, QED 0.57
Compound (SMILES): CCCSc1nc(N2CCOCC2)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: BWHZRRPXQJJVEO-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.6, ALogP 3.09, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): CCCSc1nc(N2CCOCC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: ALDSAFDPVLSGCJ-UEYBDPOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.59, ALogP 2.48, HBA 7, HBD 2, PSA 87.58, QED 0.53
Compound (SMILES): CCCCc1nc(C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PYSKJISJZYFJTQ-LPETUQJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 2.8, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C(C)(C)C)n1
InChIKey: WAOPNIAQDCSNAL-GLPWMUMRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 343.47, ALogP 2.75, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(CC(C)C)n1
InChIKey: NSYYILZOFNZALR-LPETUQJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.47, ALogP 2.65, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(CC2CC2)n1
InChIKey: VVKAWGAZJLUMCB-LPETUQJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.41, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(CC2CCCC2)n1
InChIKey: WYGCEDXALOACTP-ZZHKZCCTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.51, ALogP 3.19, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(-c2ccccc2)n1
InChIKey: ICGDNCVFXSZQPO-HVDVVPCOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.46, ALogP 3.12, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: NDLBUZLXSKJVNF-SYWLJEDYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 327.43, ALogP 2.33, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CCCC2)n1
InChIKey: DCOMOTPXWHBHEY-YVQIHFLFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(C2CC2)n1
InChIKey: ODVXHPCEKQSWPZ-QWNNIOERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 326.44, ALogP 2.94, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1ccc(N2CCOCC2)nc1C1CC1
InChIKey: WYTGYKXJNWWDCV-KETBBCSNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.52, ALogP 2.46, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): CCCOc1nc(N2CCOCC2)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: LRCQUGPOBAMTNE-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.53, ALogP 2.38, HBA 6, HBD 2, PSA 83.92, QED 0.74
Compound (SMILES): Cc1nc(N2CCOCC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IYHBQUIZYVEMOS-UMTQXKRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.47, ALogP 1.29, HBA 6, HBD 2, PSA 87.58, QED 0.83
Compound (SMILES): CC(C)(C)c1nc(N2CCOCC2)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YIHXPSZKPGKYQZ-KZHQWQGASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.55, ALogP 2.28, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1
InChIKey: IRAYWAXVFOQLKB-CPAHRSPMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 398.51, ALogP 1.86, HBA 6, HBD 2, PSA 87.58, QED 0.81
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCC1
InChIKey: MOGKYLROICQRPN-JZYFVKOFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 412.53, ALogP 2.25, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: YCBYMFFEJARIGU-OKSULDPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at rat GLP1R expressed in HEK293 cells assessed as stimulation of cAMP levels incubated for 6 hrs by multiple response element/cAMP response element (MRE/CRE)-driven reporter gene assay
Measurement: EC50 = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1017.1
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JZEUALVXLVKESI-NHONBVHKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1045.16
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)CCl)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)CCl)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: MJYLJKCTMDNBAP-ZWYVMCSLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1029.89
Compound (SMILES): CNC(=S)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@](NC(=O)c3ccc(NC(=S)NC)cc3)(C(=O)O)[C@@H]2c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIKey: DNQLXFOCVGPONC-WSURUOAESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1023.16
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=S)Nc4cccc5ccccc45)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=S)Nc3cccc4ccccc34)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: SSWQLTKAQXHTFG-VGDDESQGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1247.42
Compound (SMILES): CCOC(=O)CNC(=O)Nc1ccc(C(=O)N[C@]2(C(=O)O)[C@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@@](NC(=O)c3ccc(NC(=O)NCC(=O)OCC)cc3)(C(=O)O)[C@@H]2c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIKey: BOEWWIOHAMEASM-UPVSNBQXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Inhibition of [125I]GLP1 (7-36) amide binding to rat GLP1R expressed in HEK293 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1135.15
Compound (SMILES): CNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIKey: FAUWHVUDSIQEKF-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 2, PSA 93.02, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4OC)nn23)c(OC)c1
InChIKey: QSUYIPABXMWKIL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.6, ALogP 3.83, HBA 9, HBD 2, PSA 116.24, QED 0.34
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3C#N)n2n1
InChIKey: MOWRRSWYFUOCAR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.56, ALogP 3.68, HBA 8, HBD 2, PSA 121.57, QED 0.41
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ncccc3OC)n2n1
InChIKey: NFVSDGCDOWJLIG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 3.22, HBA 9, HBD 2, PSA 119.9, QED 0.39
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1
InChIKey: UIFHDCIICKTEAL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.56, ALogP 3.22, HBA 9, HBD 2, PSA 119.9, QED 0.39
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: HATRKFPXWDUKPL-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.68, ALogP 3.21, HBA 9, HBD 2, PSA 135.16, QED 0.32
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(C)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: INVMLEPLZRDFOO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 577.71, ALogP 3.52, HBA 9, HBD 2, PSA 135.16, QED 0.31
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(Cl)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: FWFBPWPSNFCBOI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 598.13, ALogP 3.86, HBA 9, HBD 2, PSA 135.16, QED 0.3
Compound (SMILES): COc1cc(N2CCN(C[C@H](C)O)CC2)c(F)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ABDKJOVFIDLNSS-IBGZPJMESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.69, ALogP 3.19, HBA 10, HBD 2, PSA 115.54, QED 0.31
Compound (SMILES): COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: SYZCXHIZVIOJHP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 550.69, ALogP 3.72, HBA 9, HBD 2, PSA 112.3, QED 0.32
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ROGKAFOTXRPAFP-HXUWFJFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 564.71, ALogP 4.1, HBA 9, HBD 2, PSA 112.3, QED 0.31
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: FXEXWMOKUBELTG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.63, ALogP 4.01, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1cc(C2CCN(C[C@@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: YNWRFXIHAOGUAM-LJQANCHMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substrate by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 487.6, ALogP 4.72, HBA 8, HBD 2, PSA 84.15, QED 0.37
Compound (SMILES): COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: TZQJLQWNUAZYJQ-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.55, ALogP 4.97, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): COc1cc(C2CCN(CC(O)CF)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: PURNBEBZVYETFI-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.59, ALogP 4.67, HBA 8, HBD 2, PSA 84.15, QED 0.34