lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)Oc1ccccc1
InChIKey: NIIZBBOAIXODAC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 277.26, ALogP 2.78, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)Oc1ccccc1
InChIKey: JJAICRRSHJFEOV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 291.29, ALogP 3.17, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): CCc1ccc(OP(=O)(O)C(C)N)cc1
InChIKey: CTNOSOOBTKOPEM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 229.22, ALogP 2.12, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CC(N)P(=O)(O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NFOAEALZJIJOSJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 257.27, ALogP 2.85, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): Cc1cc(C)c(C)c(OP(=O)(O)C(C)N)c1
InChIKey: BVXOVSHFMPPPGO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.24, ALogP 2.48, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): CCC(N)P(=O)(O)Oc1ccc(C)cc1
InChIKey: JRDPXKDXTPUQOY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 229.22, ALogP 2.25, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCC(N)P(=O)(O)Oc1ccc(C)c(C)c1
InChIKey: WMYIGCBVWGIOST-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 243.24, ALogP 2.56, HBA 3, HBD 2, PSA 72.55, QED 0.8
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: WIRCIXPAVYMAMG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): Cc1nc2c(C(F)(F)F)cccc2nc1-c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZOAHFZQNTOTYOA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.46, ALogP 5.69, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: KMWNYUWZKHLPQL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.49, ALogP 6.08, HBA 4, HBD 0, PSA 59.92, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: BBLAZFHAAGNFFZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.48, ALogP 5.2, HBA 4, HBD 1, PSA 71.95, QED 0.46
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: UHEYIOPHTBWBQN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: HBGNZQRVHBIHPS-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.38, ALogP 4.24, HBA 4, HBD 1, PSA 75.06, QED 0.57
Compound (SMILES): Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: LCNZVWVKIFPDPM-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.4, ALogP 3.92, HBA 3, HBD 2, PSA 57.94, QED 0.72
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(/C=C/c3n[nH]c4cc(N5CCCC5)c(NS(C)(=O)=O)cc34)c2)CC1
InChIKey: OAIDOYYRSBXKJG-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.66, ALogP 3.48, HBA 6, HBD 3, PSA 113.67, QED 0.46
Compound (SMILES): O=C(Cc1cccs1)Nc1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
InChIKey: BOWWSMXUIIXBOU-ZHACJKMWSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.56, ALogP 5.58, HBA 4, HBD 2, PSA 61.02, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1
InChIKey: LZBKXBZDNHTOOM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.68, ALogP 5.29, HBA 4, HBD 1, PSA 52.65, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(F)cc1Cl
InChIKey: INHFGMLOZMSHPE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.98, ALogP 6.54, HBA 2, HBD 0, PSA 37.38, QED 0.31
Compound (SMILES): Fc1ccc(CN(Cc2ccccc2)Cc2ccc(-c3ccccc3)cc2)c(Cl)c1
InChIKey: MUGKNTHVZYSDIV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.94, ALogP 7.35, HBA 1, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(F)cc1Cl
InChIKey: SISXRZFAYYJKHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.92, ALogP 6.99, HBA 1, HBD 0, PSA 20.31, QED 0.32
Compound (SMILES): CN(Cc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1)S(C)(=O)=O
InChIKey: JITYTVFJRHFBSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.54, ALogP 0.96, HBA 10, HBD 1, PSA 127.43, QED 0.62
Compound (SMILES): CC(=O)N(C)Cc1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: BQIFXGYWHHKPCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.48, ALogP 1.55, HBA 9, HBD 1, PSA 110.36, QED 0.7
Compound (SMILES): CC(C)(N)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: TUNJFTDRRDJJNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.47, ALogP 1.76, HBA 9, HBD 2, PSA 116.07, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1
InChIKey: GBHDCSZQCFDEEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 468.56, ALogP 2.64, HBA 10, HBD 1, PSA 124.19, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: MEDVXXBQDLZPRM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.59, ALogP 3.71, HBA 6, HBD 1, PSA 90.29, QED 0.38
Compound (SMILES): CCC(N)P(=O)(O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NMZOVOJWKUOMAA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.3, ALogP 3.24, HBA 3, HBD 2, PSA 72.55, QED 0.82
Compound (SMILES): CCCCC(N)P(=O)(O)Oc1ccc(C)cc1
InChIKey: RJUPWQFFECVLDL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.27, ALogP 3.03, HBA 3, HBD 2, PSA 72.55, QED 0.77
Compound (SMILES): CCCCC(N)P(=O)(O)Oc1ccc(C)c(C)c1
InChIKey: GZDSTBPWPUILKB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.3, ALogP 3.34, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCCCC(N)P(=O)(O)Oc1ccc(C(=O)O)cc1
InChIKey: DQIFRWZTAWCTSD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 287.25, ALogP 2.42, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(-c3nc4cccc(C(F)(F)F)c4nc3C)cc2)c1
InChIKey: YXPHNVAVTJHENT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.42, ALogP 5.65, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: FHEOPZZFNWUQEY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.49, ALogP 5.95, HBA 4, HBD 0, PSA 59.92, QED 0.38
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cnc4c(C(F)(F)F)cccc4n3)cc2)c1
InChIKey: PDBVPBOUXBRASN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.44, ALogP 5.39, HBA 4, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): Cc1nc2c(Cl)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: MVLVWBZCSDBJRB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.91, ALogP 5.33, HBA 4, HBD 0, PSA 59.92, QED 0.46
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cccc(-c3ccccc3)c2)n1
InChIKey: ZGEMNNHBINYTKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 319.41, ALogP 3.92, HBA 4, HBD 2, PSA 50.08, QED 0.72
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3cccc(NC(=O)N4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIKey: OUEYXPDIZLXCBG-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.66, ALogP 5.06, HBA 5, HBD 3, PSA 93.36, QED 0.34
Compound (SMILES): Cc1cc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c2cc1NC(=O)Cc1cccs1
InChIKey: JNCRJZQZLMYLLM-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.66, ALogP 5.03, HBA 5, HBD 2, PSA 64.26, QED 0.39
Compound (SMILES): CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1
InChIKey: PWZXORMRRWDONZ-VQHVLOKHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.63, ALogP 4.72, HBA 5, HBD 2, PSA 64.26, QED 0.41
Compound (SMILES): Cc1c(NC(=O)Cc2cccs2)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIKey: SCANZEHBHPIJEQ-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 485.66, ALogP 5.03, HBA 5, HBD 2, PSA 64.26, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: SCYMIMDLYCBIAH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.07, ALogP 5.94, HBA 4, HBD 0, PSA 71.52, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3c(F)cccc3Cl)S(=O)(=O)c3ccccc3)cc2)c1
InChIKey: SVOYJJLLXFDRBV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.07, ALogP 5.94, HBA 4, HBD 0, PSA 71.52, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3c(F)cccc3Cl)S(=O)(=O)C3CC3)cc2)c1
InChIKey: JOWPSYJSSCKDIQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.04, ALogP 5.04, HBA 4, HBD 0, PSA 71.52, QED 0.43
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)Cc1c(F)cccc1Cl
InChIKey: NTXOQIZNSINWFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 558.1, ALogP 6.25, HBA 4, HBD 0, PSA 71.52, QED 0.26
Compound (SMILES): Cc1c(-c2cccc(S(C)(=O)=O)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: ONCWMCNSCPKGPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 482.59, ALogP 2.95, HBA 10, HBD 1, PSA 124.19, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: AKKCGLXULFRAET-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Binding affinity to mTORC1 (unknown origin) assessed as apparent inhibition constant in presence of ATP by TR-FRET assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(=O)N(C)Cc1sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2c1C
InChIKey: CFPCFVBFTMZGKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.51, ALogP 1.85, HBA 9, HBD 1, PSA 110.36, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)c2)CC1
InChIKey: AQTJNMUVTLTNOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.63, ALogP 2.62, HBA 10, HBD 1, PSA 113.6, QED 0.44
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIKey: QUSZOZYYCJJSKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 539.66, ALogP 5.14, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): O=C(NCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIKey: PELNAJMIORGITF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.65, ALogP 4.89, HBA 6, HBD 2, PSA 102.32, QED 0.26
Compound (SMILES): O=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1
InChIKey: IANPCLXDOBSQNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.66, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.25
Compound (SMILES): Cc1ccc(C)c(OP(=O)(O)C(N)CCc2ccccc2)c1
InChIKey: WRZWRAQKUFSSQO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.34, ALogP 3.79, HBA 3, HBD 2, PSA 72.55, QED 0.79
Compound (SMILES): Cc1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1C
InChIKey: GNUFWIVHJJKNPJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.34, ALogP 3.79, HBA 3, HBD 2, PSA 72.55, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(OP(=O)(O)C(N)CCc2ccccc2)c1
InChIKey: LDVPNWDYQLIKCA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.37, ALogP 4.09, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCc1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: OAQMPPJLCQYHBF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.34, ALogP 3.73, HBA 3, HBD 2, PSA 72.55, QED 0.76
Compound (SMILES): CC(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: KZGQPNNWYUTSTQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.37, ALogP 4.29, HBA 3, HBD 2, PSA 72.55, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: CJMCRRZLZPAWLQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.4, ALogP 4.47, HBA 3, HBD 2, PSA 72.55, QED 0.76
Compound (SMILES): Cc1nc2c(C#N)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIKey: LJUBBBYLSJYHED-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.48, ALogP 4.55, HBA 5, HBD 0, PSA 83.71, QED 0.5
Compound (SMILES): COc1cccc2nc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(C)nc12
InChIKey: SJSGAVBPKLPYMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.49, ALogP 4.68, HBA 5, HBD 0, PSA 69.15, QED 0.49
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCCO)CC2)c1
InChIKey: HORIEIZZCKPONB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 588.79, ALogP 6.65, HBA 6, HBD 4, PSA 109.08, QED 0.14
Compound (SMILES): COc1cccc(C2(C(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1
InChIKey: BFQKSVBUJQOODL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.68, ALogP 7.13, HBA 4, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc3c(/C=C/c4ccccc4)n[nH]c3cc2C)c1
InChIKey: KAHHZLXTLVPZAC-PKNBQFBNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.5, ALogP 5.24, HBA 4, HBD 2, PSA 76.24, QED 0.42
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1
InChIKey: GCKBOFRETXSMFP-ACCUITESSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 389.48, ALogP 4.68, HBA 3, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
InChIKey: XTWXMJDVQOEURD-SOFGYWHQSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 371.49, ALogP 3.66, HBA 4, HBD 1, PSA 58.95, QED 0.76
Compound (SMILES): Cc1cc(N)cc(-c2ccc3[nH]nc(/C=C/c4cccc(CN5CCN(C)CC5)c4)c3c2C)c1
InChIKey: FMMQGWSMYANLDD-VQHVLOKHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST tagged recombinant Aurora B expressed in Hi-5 cells after 1 hr by TRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 451.62, ALogP 5.35, HBA 4, HBD 2, PSA 61.18, QED 0.4
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c(C)c1
InChIKey: NBCKCQXVDMEDRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.15, ALogP 6.87, HBA 4, HBD 0, PSA 71.52, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(F)cc2Cl)c(C)c1
InChIKey: ZHJGNHDSQQBMTR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.15, ALogP 6.87, HBA 4, HBD 0, PSA 71.52, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIKey: PSOXOVKYGWBTPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000183b NR1H2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 591.67, ALogP 6.69, HBA 5, HBD 0, PSA 84.66, QED 0.23
Compound (SMILES): Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: NXFDDILCQZFXOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as reduction in 3,4,5-inositoltriphosphate accumulation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.66, ALogP 2.93, HBA 10, HBD 1, PSA 113.6, QED 0.43
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccn1
InChIKey: SGJSNFGCYULSOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 540.65, ALogP 4.54, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1cccnc1
InChIKey: ZIBNPXSFCSQQNQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 540.65, ALogP 4.54, HBA 7, HBD 1, PSA 103.18, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)o1
InChIKey: UOWFBSNAOFFEHS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 543.65, ALogP 5.05, HBA 7, HBD 1, PSA 103.43, QED 0.25
Compound (SMILES): COc1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: WWKMJCCBGIKPBU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.31, ALogP 3.18, HBA 4, HBD 2, PSA 81.78, QED 0.77
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)Oc1ccc(C(=O)O)cc1
InChIKey: QFUSQGKZALYEFC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.3, ALogP 2.87, HBA 4, HBD 3, PSA 109.85, QED 0.67
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OP(=O)(O)C(N)CCc2ccccc2)cc1
InChIKey: LHKYXTBYXFWYQW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney aminopeptidase N using Leu-AMC as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.5, ALogP 5.88, HBA 3, HBD 2, PSA 72.55, QED 0.54
Compound (SMILES): Cc1ccc2nc(S)n(Cc3ccccc3)c(=O)c2c1
InChIKey: HHRQZGJEWNQLIV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.37, ALogP 3.04, HBA 4, HBD 1, PSA 34.89, QED 0.58
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(S)n1Cc1ccccc1
InChIKey: CAFCJNRLHXPRGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.34, ALogP 2.64, HBA 6, HBD 1, PSA 78.03, QED 0.35
Compound (SMILES): CSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
InChIKey: OZJGDJLOYALTLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.4, ALogP 3.48, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CSc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIKey: XYUZCTRTHQOVDT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 327.37, ALogP 3.07, HBA 6, HBD 0, PSA 78.03, QED 0.32
Compound (SMILES): CCSc1nc2ccc(C)cc2c(=O)n1Cc1ccccc1
InChIKey: PPFFNRBIEQCJQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine DHFR after 2 mins
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 310.42, ALogP 3.87, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1
InChIKey: JUBOYJLEVZAIOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 579.76, ALogP 5.96, HBA 6, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3ccccc3)CCN(c3ccccc3OC)CC2)c1
InChIKey: QHROFXXEUSVSCI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.59, ALogP 3.68, HBA 7, HBD 1, PSA 94.17, QED 0.51
Compound (SMILES): COc1cccc(C2(C(=O)NS(=O)(=O)Oc3ccccc3C)CCN(c3ccccc3OC)CC2)c1
InChIKey: ZDXXVQCXUHYBTR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.61, ALogP 3.99, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2c(F)cccc2Cl)c1
InChIKey: AYVVQXQFVKEXMX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 hrs by LEAD seeker binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.06, ALogP 4.67, HBA 6, HBD 0, PSA 89.34, QED 0.32
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)c1ccncc1
InChIKey: MQJXOIDGELXEHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as inhibition of gamma-32p-ATP incorporation into biotin peptide substrate after 60 mins by scintillation counter
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.4, ALogP 5.22, HBA 2, HBD 0, PSA 33.2, QED 0.5
Compound (SMILES): CCN(C(=O)c1ccc2ccccc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: DNWLUDGKWAWLPE-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.49, ALogP 5.47, HBA 4, HBD 1, PSA 58.12, QED 0.47
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: OMIHEUWYLBJDBM-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha assessed as gamma-[32P]ATP incorporation after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.47, ALogP 4.25, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): Cc1csc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)n1
InChIKey: YLMOCMGDRVJRLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 560.7, ALogP 4.91, HBA 8, HBD 1, PSA 103.18, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)cc1Cl
InChIKey: NHYQFTFAZLIILG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 588.13, ALogP 6.11, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CKCWPAAEMGWHFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 608.55, ALogP 6.45, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: PFIDKAWCTPWFID-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 592.09, ALogP 5.94, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CBYYDCDFSINGQQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 575.64, ALogP 5.42, HBA 6, HBD 1, PSA 90.29, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1
InChIKey: OMCNULAVHAQSBD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 564.67, ALogP 5.02, HBA 7, HBD 1, PSA 114.08, QED 0.24
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1ONCc1cccc2ccccc12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CUVIWZMOEZNKMO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 576.63, ALogP 4.88, HBA 7, HBD 2, PSA 102.32, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ODDJYDFHXSKXHR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 525.58, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.32
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCc1cccc(N2CCOCC2)c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: VVWKJHLPHXOIBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 610.68, ALogP 4.11, HBA 8, HBD 1, PSA 102.76, QED 0.26
Compound (SMILES): O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OMDGJDQUQYVXBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counter
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 541.58, ALogP 4.11, HBA 7, HBD 1, PSA 99.52, QED 0.27
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1O
InChIKey: GIHVLLGPBSDCRL-YACCPEJUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Activity: Hydrolysis of [3H]-AEA by FAAH was determined as previously described in cell homogenates of U937 cells (0.18 mg protein) (Omeir et al., 1999, Biochem Biophys Res Commun, 264, 316-20; Mor et al., 2004, J Med Chem, 47, 4998-5008). Protein amounts of cell homogenates corresponded to 0.5×106 cells (U937), to assure best possible comparability of IC50 values as used for the AEA cellular uptake assays. URB597 was used as positive control. Protein quantification was performed using a BCA assay (Thermo Scientific). Enzyme activity was assessed by addition of vehicle or compounds in 10 μL DMSO to 490 μL homogenate in 10 mM Tris HCl, 1 mM EDTA, 0.1% (w/v) BSA fatty acid free, pH=8 and incubation for 15 min at 37° C. After, a mixture of AEA plus [ethanolamine-1-3H]-AEA (0.5 nM) at final 100 nM was added to the homogenates and incubated for 15 min at 37° C. The reaction was stopped by addition of 1 mL ice-cold CHCl3:MeOH (1:1) followed by vigorous vortexing. Phase separation was achieved by centrifugation at 10′000×g at 4° C. for 10 min. Radioactivity of the separated aqueous phase (upper phase) containing [3H-ethanolamine] or [3H-glycerol] was measured by liquid scintillation counting on a Tri-Carb 2100 TR liquid scintillation analyzer after addition of 3.5 mL Ultima Gold scintillation cocktail (PerkinElmer Life Sciences). Results are expressed as hydrolysis of tritium substrate in percent of vehicle treated control. IC50 values were calculated by GraphPad®. Data are reported as means of n=3 independent experiments performed in triplicates.
Measurement: IC50 = 26915 nM (pChEMBL 4.570000171661377)
Descriptors: MW 402.48, ALogP 5.21, HBA 5, HBD 1, PSA 62.13, QED 0.61
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(OC)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIKey: KIZIRROTJQVUGJ-HVMBLDELSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis by Michaelis-Menten method
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5c(N)ccc6cc(S(=O)(=O)O)ccc56)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIKey: FUQRIISLSITXHV-NIOMPGPNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 887.89, ALogP 8.36, HBA 15, HBD 8, PSA 329.39, QED 0.04
Compound (SMILES): Nc1ccc2c(S(=O)(=O)O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)cc2c1
InChIKey: LALBWRUYOHUXSH-ATXIYDNESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis by Michaelis-Menten method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 764.78, ALogP 6.81, HBA 14, HBD 7, PSA 305.05, QED 0.05
Compound (SMILES): Cc1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1
InChIKey: JHNPNFGCYLLNGG-CHQNLTHESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 856.87, ALogP 9.08, HBA 13, HBD 7, PSA 294.14, QED 0.05
Compound (SMILES): COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=N/c1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1C
InChIKey: CGBGIPVEMXYBAV-PSLWYDSHSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 778.83, ALogP 8.99, HBA 11, HBD 4, PSA 225.61, QED 0.07
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Nc4nc(O)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12)c1ccccc1
InChIKey: PYVIZSFNPMIUEY-XQQUEIPISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 888.85, ALogP 4.58, HBA 18, HBD 9, PSA 374.49, QED 0.06
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccccc6)c(O)c5c4N)cc3)cc2)ccc2c(S(=O)(=O)O)cccc12
InChIKey: QSFJQSAXHHUOHR-ILYQRIJGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 852.89, ALogP 9.52, HBA 15, HBD 6, PSA 309.54, QED 0.04
Compound (SMILES): CC(=O)Nc1cc(/N=N/c2ccc(NC(=O)c3ccc(N)cc3)cc2C)c(S(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIKey: VLTOAILMNHIVPM-CSJPDCIZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 755.79, ALogP 8.53, HBA 13, HBD 5, PSA 267.12, QED 0.05
Compound (SMILES): O=C1C(O)=C(Nc2ccc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)C(=O)C(O)=C1Nc1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1
InChIKey: JWNQXDAUKNXZSW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis by Michaelis-Menten method
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 980.94, ALogP 4.7, HBA 16, HBD 10, PSA 374.34, QED 0.06
Compound (SMILES): O=C(Nc1ccc2cc(S(=O)(=O)O)ccc2c1)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(=O)c4ccccc4)c3c2O)cc1
InChIKey: IOFNDTWKUMAFOH-HEFFKOSUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 776.78, ALogP 6.36, HBA 11, HBD 6, PSA 266.26, QED 0.07
Compound (SMILES): Cc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3ccc4c(O)c(/N=N/c5ccc6cc(S(=O)(=O)O)ccc6c5)c(S(=O)(=O)O)cc4c3)ccc2c1O
InChIKey: MTYFLWBSAJJYJS-CHQNLTHESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 856.87, ALogP 9.08, HBA 13, HBD 7, PSA 294.14, QED 0.05
Compound (SMILES): COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1N
InChIKey: IUSHCCKGKYIOGJ-MWOVFPFUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 901.91, ALogP 8.67, HBA 15, HBD 8, PSA 329.39, QED 0.04
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(N)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: LIFWPZLVTZZVLJ-HVMBLDELSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 760.83, ALogP 8.01, HBA 12, HBD 5, PSA 264.59, QED 0.06
Compound (SMILES): Cc1c(N)cc(S(=O)(=O)O)c(/N=N/c2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6cccc([N+](=O)[O-])c6)c(N)c5c4O)cc3)cc2)c1N
InChIKey: HRVSCFOKFSAUDX-AUVAVNHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant C-terminal FLAG-tagged autotaxin expressed in baculovirus-infected Sf9 cells assessed as FS-3 hydrolysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 876.87, ALogP 8.16, HBA 18, HBD 7, PSA 378.7, QED 0.02