lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1
InChIKey: KURYQCQHBNVSLU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 272.35, ALogP 4.17, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Fc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: FDXJHUTYPWNBIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 328.39, ALogP 2.87, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): Brc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: CWMPQMJUWBXPIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 389.29, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Ic1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: CTMBOCXKPWJSCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.29, ALogP 3.34, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: YBVYBXITRCVUEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 355.39, ALogP 2.64, HBA 6, HBD 0, PSA 68.08, QED 0.61
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: ACFYXKKOCHLEBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 324.42, ALogP 3.04, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: MOPUOJYVWLPGDR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.48, ALogP 6.52, HBA 8, HBD 3, PSA 139.51, QED 0.16
Compound (SMILES): Nc1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)nc(Nc3ccc(C(=O)O)cc3)c2c1
InChIKey: JVNFWWGXZONTEM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 23050 nM (pChEMBL 4.639999866485596)
Descriptors: MW 463.5, ALogP 6.19, HBA 7, HBD 4, PSA 122.39, QED 0.21
Compound (SMILES): O=C(O)CNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIKey: AGJSYQZIWDNGQH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 431.41, ALogP 4.57, HBA 8, HBD 3, PSA 139.51, QED 0.27
Compound (SMILES): O=C(O)CCNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2ccc([N+](=O)[O-])cc12
InChIKey: BFVCSZBKJCEOMH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 445.44, ALogP 4.96, HBA 8, HBD 3, PSA 139.51, QED 0.24
Compound (SMILES): O=C(O)CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12
InChIKey: SEZGRFIJJBUMOG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 503.36, ALogP 5.07, HBA 7, HBD 3, PSA 130.28, QED 0.22
Compound (SMILES): O=C(O)CCCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12
InChIKey: WGKFTSMCBXFKKS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 517.39, ALogP 5.46, HBA 7, HBD 3, PSA 130.28, QED 0.15
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: MZWODCMKNXFELQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.48, ALogP 6.52, HBA 8, HBD 3, PSA 139.51, QED 0.16
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)nc3ccccc23)cc1
InChIKey: BPSXSFBIKYMMBD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 448.48, ALogP 6.61, HBA 6, HBD 3, PSA 96.37, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)nc(NCCOP(=O)(O)O)c2c1
InChIKey: PPKXBSDOCGYNDQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 497.4, ALogP 4.6, HBA 9, HBD 4, PSA 168.97, QED 0.1
Compound (SMILES): O=[N+]([O-])c1ccc2nc(NCc3ccccc3)nc(NCCOP(=O)(O)O)c2c1
InChIKey: XKWBJNNPXYYTAV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 419.33, ALogP 2.67, HBA 8, HBD 4, PSA 159.74, QED 0.18
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: NJIAPCDZHKPOER-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 462.4, ALogP 4.76, HBA 7, HBD 4, PSA 159.38, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: YEFGNRGAMKTEPH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.85, ALogP 5.28, HBA 7, HBD 4, PSA 159.38, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: VLKDMPKIFYJBHK-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 513.3, ALogP 5.93, HBA 7, HBD 4, PSA 159.38, QED 0.18
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: IZZCNXIINQCGSY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 512.4, ALogP 5.64, HBA 7, HBD 4, PSA 159.38, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: QOJRLDREZRHZPS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 512.4, ALogP 5.64, HBA 7, HBD 4, PSA 159.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccccc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1
InChIKey: QBDOOJBLSIZUOO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 472.46, ALogP 4.34, HBA 7, HBD 4, PSA 159.38, QED 0.22
Compound (SMILES): O=C(Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1)NC1CCCCC1
InChIKey: BLTSONYHXPTAAX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 450.46, ALogP 4.43, HBA 7, HBD 4, PSA 159.38, QED 0.32
Compound (SMILES): O=C(O)CCNc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc2ccc([N+](=O)[O-])cc12
InChIKey: XNYUUDQJMOHEEQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.25, ALogP 4.38, HBA 7, HBD 4, PSA 159.38, QED 0.3
Compound (SMILES): COc1ccccc1-c1cc(C)nc(N)n1
InChIKey: FRACDPKWXUTXLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 215.26, ALogP 2.04, HBA 4, HBD 1, PSA 61.03, QED 0.83
Compound (SMILES): COc1cccc(Cl)c1-c1cc(C)nc(N)n1
InChIKey: WDSJDYMQNSBCCC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 249.7, ALogP 2.7, HBA 4, HBD 1, PSA 61.03, QED 0.89
Compound (SMILES): Cc1cc(-c2c(O)cccc2Cl)nc(N)n1
InChIKey: BHWXLIHTXJZXLV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.67, ALogP 2.39, HBA 4, HBD 2, PSA 72.03, QED 0.8
Compound (SMILES): Cc1cc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)nc(N)n1
InChIKey: GBFWYMWIESHQSG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.2, ALogP 5.06, HBA 4, HBD 1, PSA 61.03, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3ccccc3)cc2c1
InChIKey: UKBHCOJXXIXZMO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.41, ALogP 5.78, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2ccc(Oc3ccccc3)cc2c1
InChIKey: ZGPCPCXGKKJJBA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.38, ALogP 6, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c(-c4ccccc4)cc(C(=O)O)cc3c2)cc1
InChIKey: IAGJKHKZXITPMF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 398.41, ALogP 5.48, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2c1
InChIKey: OSHNOVRMESSXNM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.3, ALogP 7.09, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccccc3)cc(C(=O)O)cc2c1
InChIKey: HIVWZRSQGPEXRC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.46, ALogP 6.4, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cccc(C)c1OCc1ccc2c(-c3ccccc3)cc(C(=O)O)cc2c1
InChIKey: QANNOEJBUIBKSF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.46, ALogP 6.4, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cccc(C)c1COc1ccc2ccc(C(=O)O)cc2c1
InChIKey: VNXWMSFVGNEINS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.36, ALogP 4.73, HBA 2, HBD 1, PSA 46.53, QED 0.76
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(OCc3ccccc3)cc(C(=O)O)cc2c1
InChIKey: UBSJOEUGZCQLLT-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 412.49, ALogP 6.31, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1cccc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIKey: VQPZAISPIXNHAJ-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 388.49, ALogP 6.46, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C)c1COc1ccc2c(-c3ccsc3)cc(C(=O)O)cc2c1
InChIKey: BZTYQKZVXFALHW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.48, ALogP 6.6, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)c1cc(-c2ccsc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIKey: GKGGDVCJQYSQAU-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.4, ALogP 6.83, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1F
InChIKey: UCVZALDHMMNEQF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.39, ALogP 6.97, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(-c2ccsc2)c1O
InChIKey: JRIQYEPUGBZBHP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.4, ALogP 6.54, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2cscc2C(O)(C(F)(F)F)C(F)(F)F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1
InChIKey: QFWPUZBCALDZQR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 580.42, ALogP 8.14, HBA 4, HBD 2, PSA 66.76, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc12
InChIKey: LVZLAIVAPOSHEX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.5, ALogP 6.24, HBA 5, HBD 1, PSA 80.67, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cscc1-c1cc(C(=O)O)cc2cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIKey: FHMKKRBKVCSGEH-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.5, ALogP 6.36, HBA 4, HBD 1, PSA 71.44, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: MEVAMFHWVSTRKE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.47, ALogP 6.29, HBA 3, HBD 1, PSA 71.44, QED 0.38
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UTXQUOONYQJDAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.4, ALogP 7.49, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UTXQUOONYQJDAF-HSZRJFAPSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 490.4, ALogP 7.49, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: UTXQUOONYQJDAF-QHCPKHFHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Antagonist activity at mouse P2Y14 receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 490.4, ALogP 7.49, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PLNKQIULCCRLIX-HSZRJFAPSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Pan troglodytes
UniProt: A0A2J8P2M1
Assay: Antagonist activity against chimpanzee GPR105 expressed in stable HEK cells co-expressing chimeric G-protein Gqi5 assessed as inhibition of UDP-glucose-induced Ca2+ signaling response incubated for 20 mins by FLIPR assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 472.41, ALogP 7.19, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)c2C1
InChIKey: HTFXLKODKQAMGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.3, ALogP 4.8, HBA 5, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): N#CCCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)c2C1
InChIKey: FSKGHXMKXIQYMX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.31, ALogP 4.69, HBA 6, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): CC(C)NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)c2C1
InChIKey: RXUUBYKQGWVWPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.33, ALogP 5.19, HBA 5, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCC(F)(F)F)n1)CN(C(=O)NC1CC1)C2
InChIKey: WLLLZGPWBZGIRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.31, ALogP 4.94, HBA 5, HBD 2, PSA 93.37, QED 0.56
Compound (SMILES): CCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIKey: IFMQECKWMZDRQN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.34, ALogP 4.4, HBA 5, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccc3)n1)CN(C(=O)NC1CCC1)C2
InChIKey: MMYZOSFHLBWWCH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.41, ALogP 5.23, HBA 5, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCc3ccccn3)n1)CN(C(=O)NC1CCC1)C2
InChIKey: GANXSKPMYDRRFI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.4, ALogP 4.63, HBA 6, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): N#CCCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIKey: PAECAVLPKKKHNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.35, ALogP 4.29, HBA 6, HBD 2, PSA 117.16, QED 0.62
Compound (SMILES): CC(C)(C#N)CCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIKey: NXVNEXNPPMPXSH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 489.41, ALogP 4.93, HBA 6, HBD 2, PSA 117.16, QED 0.59
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCCO)n1)CN(C(=O)NC1CCC1)C2
InChIKey: AMTCPQOFUHDNGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.34, ALogP 3.37, HBA 6, HBD 3, PSA 113.6, QED 0.58
Compound (SMILES): COCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIKey: WZLCFOXGYACZKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.34, ALogP 3.64, HBA 6, HBD 2, PSA 102.6, QED 0.65
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCN3CC(F)(F)C3)n1)CN(C(=O)NC1CCC1)C2
InChIKey: XTTVAFSDZYWZOX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.38, ALogP 3.94, HBA 6, HBD 2, PSA 96.61, QED 0.61
Compound (SMILES): CCNCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2
InChIKey: APFZLEILTRYZRY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.39, ALogP 3.6, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CCC1)C2
InChIKey: HHVKWRGBSXPPJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.38, ALogP 3.89, HBA 7, HBD 2, PSA 111.19, QED 0.54
Compound (SMILES): NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIKey: CLBWVYOGTAGFNH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.29, ALogP 2.7, HBA 7, HBD 2, PSA 125.18, QED 0.64
Compound (SMILES): CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIKey: KZAIXPANSDUBIV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.31, ALogP 2.96, HBA 7, HBD 2, PSA 111.19, QED 0.62
Compound (SMILES): CCNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1
InChIKey: ZPWTXMVGRLSLPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.34, ALogP 3.35, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CC1)C2
InChIKey: PLTNGPNDMXCAGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.35, ALogP 3.5, HBA 7, HBD 2, PSA 111.19, QED 0.57
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC1CC(F)(F)C1)C2
InChIKey: BXUPOUMTIMEFOP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.36, ALogP 4.13, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NC13CC(C1)C3)C2
InChIKey: CLFXZSRJZJUGCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 500.39, ALogP 3.89, HBA 7, HBD 2, PSA 111.19, QED 0.53
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)F)C2
InChIKey: IKFUZXZSSVPTOV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.32, ALogP 3.6, HBA 7, HBD 2, PSA 111.19, QED 0.52
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)(F)F)C2
InChIKey: GVSHPPIHCUEEAH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide from human his(6)-tagged HSP90alpha after 30 mins by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.31, ALogP 3.9, HBA 7, HBD 2, PSA 111.19, QED 0.51
Compound (SMILES): Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2
InChIKey: LEXXECNYBXJPMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.3, ALogP 4.03, HBA 7, HBD 2, PSA 111.19, QED 0.46
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(F)(F)F)C2
InChIKey: BQVOMOZXISVWCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.88, ALogP 3.69, HBA 7, HBD 2, PSA 111.19, QED 0.49
Compound (SMILES): CC(F)(F)CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)c2C1
InChIKey: GHMZDEVGWDRXIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.34, ALogP 4.13, HBA 7, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2
InChIKey: IRGGXYIIIARJBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 509.92, ALogP 3.78, HBA 7, HBD 2, PSA 111.19, QED 0.5
Compound (SMILES): O=C1c2ccccc2-c2onc3c2C1C(NC1CCCCC1)C=C3NCCO
InChIKey: WZYDCGZTCKJLKJ-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04303
Assay: Inhibition of Vaccinia virus WR strain processivity factor D4 interaction with A20 protein assessed as inhibition of E9 DNA polymerase-mediated DIG-dUTP incorporation into DNA strand by rapid plate assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 379.46, ALogP 2.85, HBA 6, HBD 3, PSA 87.39, QED 0.74
Compound (SMILES): CC[C@@H]1CC[C@H]2C[C@H](OC)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@@H]3CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O)O2
InChIKey: OIJPELYRUDTHNL-ZIZREECXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FKBP12-independent human recombinant mTOR expressed in HEK293 cells using His6-S6K1 as a substrate by DELFIA assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1044.33
Compound (SMILES): CC[C@@H]1/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C1
InChIKey: XDJOFARUBVHYGE-LELSXQNASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FKBP12-independent human recombinant mTOR expressed in HEK293 cells using His6-S6K1 as a substrate by DELFIA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1044.33
Compound (SMILES): CC[C@@H]1/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC1=O
InChIKey: OZMZZJHYZQVAQQ-IFICCMBESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of FKBP12-independent human recombinant mTOR expressed in HEK293 cells using His6-S6K1 as a substrate by DELFIA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1044.33
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(O)cc13
InChIKey: AVDWHTCJIXKWKF-BHIFYINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 341.5, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc4c(c2)[C@@]25CCCC[C@@]2(OC)[C@@H](C4)N(CC2CCC2)CC5)cc13
InChIKey: OHXOHFFJLNRYPZ-YWQRWGLESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 849.21, ALogP 10.57, HBA 8, HBD 0, PSA 77.54, QED 0.09
Compound (SMILES): CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(OC(=O)CCCCCCCCC(=O)OCc2ccccc2)cc13
InChIKey: OVPROZAAWKHKOP-GFMHJGOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 615.86, ALogP 8.08, HBA 6, HBD 0, PSA 65.07, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(OC)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: SBPDOXVIBVEBTB-UEIGNXNKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 835.09, ALogP 7.86, HBA 10, HBD 1, PSA 114.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GPYPKJSWTUPINZ-MXCPSUOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 805.16, ALogP 10.15, HBA 7, HBD 1, PSA 79.31, QED 0.11
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@@]6(O)[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: ZBRHLKCYFJFMJO-XYIWGVFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 821.07, ALogP 7.2, HBA 10, HBD 2, PSA 125.84, QED 0.08
Compound (SMILES): O=C(CCCCCCCCC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GAWCJLWAXWTECZ-LGHBVLBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 873.29, ALogP 11.54, HBA 8, HBD 2, PSA 90.46, QED 0.12
Compound (SMILES): c1c2c(cc3sc(NCCCCCCCCCCNc4nc5cc6c(cc5s4)C[C@@H]4[C@@H]5CCCC[C@]65CCN4CC4CC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: SLOSFYPEJDBLJU-NPFDHJKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 845.32, ALogP 12.49, HBA 8, HBD 2, PSA 56.32, QED 0.1
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1)c1ccc(OP(=O)(O)O)cc1
InChIKey: JLKMKCPIZZWWTM-LPIMUQKMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 685.72, ALogP 2.15, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1)c1ccc(OP(=O)(O)O)cc1
InChIKey: WQOXYVNTNKPMIE-KNVUKIJMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 697.73, ALogP 2.01, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: SWMAYXKCEWCTOR-NFXXYNJZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 683.7, ALogP 1.76, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIKey: RKRUKXAHZLZQCA-XQQBWMTNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 697.73, ALogP 2.15, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1)C3)c1ccc(OP(=O)(O)O)cc1
InChIKey: YBLQYERDQHEIHB-GXHMPLMPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 703.69, ALogP 2.02, HBA 7, HBD 6, PSA 217.46, QED 0.11
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)CCC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: MSYMDIOCJOFGTP-MWSMYNQTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 566.59, ALogP 1.85, HBA 6, HBD 5, PSA 188.36, QED 0.18
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCOC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: VVMRAUMSUFRLTC-CRXKPCNYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 554.54, ALogP 1.29, HBA 7, HBD 5, PSA 197.59, QED 0.14
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCNC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: PWNWNPAJJAAOCZ-CRXKPCNYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.55, ALogP 0.87, HBA 6, HBD 6, PSA 200.39, QED 0.12
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: NKZKVUFCKPLFJA-LPCBSJRWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 578.6, ALogP 1.71, HBA 6, HBD 5, PSA 188.36, QED 0.17
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: JTIMSSSNDZQRFF-APWLGWGLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 566.55, ALogP 1.15, HBA 7, HBD 5, PSA 197.59, QED 0.14
Compound (SMILES): C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCNC(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: IOAQWQQCAVASBZ-APWLGWGLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 565.56, ALogP 0.72, HBA 6, HBD 6, PSA 200.39, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O
InChIKey: HPJOCNXVOGMPJY-AIHICRBASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 578.6, ALogP 1.85, HBA 6, HBD 5, PSA 188.36, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O
InChIKey: WIOPJZQIDLNWOZ-PRNRWCFJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 566.55, ALogP 1.29, HBA 7, HBD 5, PSA 197.59, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCNC(N)=O
InChIKey: AGEQJJCHZLGEBY-PRNRWCFJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 565.56, ALogP 0.87, HBA 6, HBD 6, PSA 200.39, QED 0.11
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)CCC(N)=O)C3)c1ccc(OP(=O)(O)O)cc1
InChIKey: WXFPTQQEOSUEIX-XXCMHTDNSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to SH2 domain of Stat3 by fluorescence polarization assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 584.57, ALogP 1.72, HBA 6, HBD 5, PSA 188.36, QED 0.21