lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 > 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: 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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1093.24
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(NC(C)=O)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1NC(C)=O
InChIKey: ZGKVMENQUUSSGK-WSURUOAESA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 938.99, ALogP 6.7, HBA 12, HBD 8, PSA 286.12, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc([C@H]2[C@](NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)[C@@H](c3ccc(NC(C)=O)cc3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)cc1
InChIKey: NORQNOCXKPWIFD-CIHGLUCBSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 878.94, ALogP 6.69, HBA 10, HBD 8, PSA 267.66, QED 0.07
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: 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 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1105.21
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)=O)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(C)=O
InChIKey: WEAKBQIOEKSEND-WSURUOAESA-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 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 940.96, ALogP 6.64, HBA 14, HBD 6, PSA 280.52, QED 0.06
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: 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 = 2499 nM (pChEMBL 5.599999904632568)
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: 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 = 3334 nM (pChEMBL 5.480000019073486)
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: 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 = 1380 nM (pChEMBL 5.860000133514404)
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: 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 = 0.09 nM (pChEMBL 10.050000190734863)
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 = 370.7 nM (pChEMBL 6.429999828338623)
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-LQCANINCSA-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 = 1300 nM (pChEMBL 5.889999866485596)
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-ISJDWGDVSA-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 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: 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 > 20000 nM (pChEMBL 4.698999881744385)
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: 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 > 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: 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 > 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: 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 > 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: 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 = 657 nM (pChEMBL 6.179999828338623)
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: 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 = 147.8 nM (pChEMBL 6.829999923706055)
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: 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 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1041.13
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: DRFWPOVOYFWKAN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 1097.23
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: 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 = 118.1 nM (pChEMBL 6.929999828338623)
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: 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 = 695.8 nM (pChEMBL 6.159999847412109)
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 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 = 29000 nM (pChEMBL 4.539999961853027)
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 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 = 283000 nM (pChEMBL 3.549999952316284)
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 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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 285.35, ALogP 1.82, HBA 4, HBD 2, PSA 57.36, QED 0.9
Compound (SMILES): NC(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1
InChIKey: PSGYGRVCOXACOA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 1.02, HBA 6, HBD 2, PSA 93.37, QED 0.86
Compound (SMILES): CNC(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1
InChIKey: DMHHMBUNXSRJQA-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.39, ALogP 1.28, HBA 6, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): CN(C)C(=O)c1cc(N2CCOCC2)nc(NCc2ccccc2)n1
InChIKey: ZDAWNHDTCUIZSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.42, ALogP 1.63, HBA 6, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): Nc1nc(NCc2ccccc2)cc(N2CCOCC2)n1
InChIKey: ISFKGOKMJQBEMU-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 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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 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 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 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 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 = 32000 nM (pChEMBL 4.5)
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 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 = 119000 nM (pChEMBL 3.9200000762939453)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
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 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 = 3000 nM (pChEMBL 5.519999980926514)
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 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 = 7900 nM (pChEMBL 5.099999904632568)
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 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 = 4880 nM (pChEMBL 5.309999942779541)
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 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 = 4520 nM (pChEMBL 5.340000152587891)
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 = 2600 nM (pChEMBL 5.579999923706055)
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 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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.93, HBA 5, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): C[C@@H](Nc1cc(N2CCOCC2)nc(=O)[nH]1)c1cccc2ccccc12
InChIKey: HAQACYJAMKDIEN-CQSZACIVSA-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 350.42, ALogP 2.93, HBA 5, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): CCCSc1ncccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: XZXNGXVYYURRHN-BFTSUTFSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 by HTRF assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.5, ALogP 3.25, HBA 4, HBD 2, PSA 62.22, QED 0.8
Compound (SMILES): CCCSc1ncncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: CGOCZIZMEWOUSI-WDEOVPOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.53, ALogP 2.25, HBA 6, HBD 2, PSA 87.58, QED 0.79
Compound (SMILES): CCCC(=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)CCC)cc3)(C(=O)O)[C@@H]2c2ccc(OC(=O)c3cccs3)c(OC)c2)cc1
InChIKey: DEDQGZQYKIPGQS-GEZHMCLCSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1017.1
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), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor
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: 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 = 1114.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1045.16
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: XRVQNYPDSJNYKG-PVECLQCOSA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1201.39
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)COCc3ccccc3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: GWXCJNSAPLTMEP-AXEJPZLSSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1173.24
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: 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 = 3801 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1029.89
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JBUZWSWSWLSKAY-NFVZYFHGSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1113.19
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: 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 = 9120 nM (pChEMBL 5.039999961853027)
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: 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 = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1247.42
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)Nc4cccc(F)c4)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: GVJAJEYGWOAMAV-UYLASBEKSA-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 = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1151.15
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: 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 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1135.15
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)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)C(C)NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: HFYBRENLMFCHNB-SQPNUHFPSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1219.31
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)C(C)N)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)C(C)N)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: NGYVOVVSPVPZCW-MMLCOEHBSA-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1019.08
Compound (SMILES): COc1cc([C@H]2[C@](NC(=O)c3ccc(NC(=O)CO)cc3)(C(=O)O)[C@@H](c3ccc(OC(=O)c4cccs4)c(OC)c3)[C@]2(NC(=O)c2ccc(NC(=O)CO)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIKey: JWUZFGLIAHCNRZ-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 992.99, ALogP 4.51, HBA 16, HBD 8, PSA 302.52, QED 0.04
Compound (SMILES): CNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ccccc5OC)n4n3)c(OC)c2)CC1
InChIKey: FAUWHVUDSIQEKF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 2967 nM (pChEMBL 5.53000020980835)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
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: 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 = 1061 nM (pChEMBL 5.96999979019165)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
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(O)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: AITUNRWYIBUMJS-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 579.68, ALogP 2.91, HBA 10, HBD 3, PSA 155.39, QED 0.27
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(C)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: INVMLEPLZRDFOO-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 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: 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 598.13, ALogP 3.86, HBA 9, HBD 2, PSA 135.16, QED 0.3
Compound (SMILES): COc1c(Nc2ncc3ccc(-c4ccccc4N(C)S(C)(=O)=O)n3n2)ccc(N2CCN(C[C@H](C)O)CC2)c1F
InChIKey: AOVRLAMVRJTDOB-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 583.69, ALogP 3.19, HBA 10, HBD 2, PSA 115.54, QED 0.31
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: 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 583.69, ALogP 3.19, HBA 10, HBD 2, PSA 115.54, QED 0.31
Compound (SMILES): C[C@H](O)CN1CCN(c2cc(F)c(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2F)CC1
InChIKey: HDPANDPHTIZLQJ-SFHVURJKSA-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 571.65, ALogP 3.32, HBA 9, HBD 2, PSA 106.31, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ZYOXIFIPQVURBE-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 521.65, ALogP 3.3, HBA 9, HBD 1, PSA 95.31, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ULRZTRJMWCFCFL-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 444.54, ALogP 3.91, HBA 8, HBD 1, PSA 67.16, QED 0.48
Compound (SMILES): COc1cc(C2CCN(CCO)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: SYZCXHIZVIOJHP-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 550.69, ALogP 3.72, HBA 9, HBD 2, PSA 112.3, QED 0.32