lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12
InChIKey: SGRORDSPRIKCOQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.6, ALogP 7.88, HBA 7, HBD 3, PSA 93.62, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: CMLBXDFGXDFYFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.72, ALogP 8.2, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(-c3ccccc3)ns1)c1c(O)ccc(Cl)c12
InChIKey: HSGZCXRUTJNCBT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 560.17, ALogP 7.84, HBA 7, HBD 2, PSA 64.52, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1ncc(-c3ccccc3)s1)c1c(O)ccc(Cl)c12
InChIKey: VFGVHTJXHWDHSW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.18, ALogP 8.44, HBA 6, HBD 2, PSA 51.63, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(F)(F)F)cc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: PXIUTJGVFPIVCQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 661.72, ALogP 9.22, HBA 7, HBD 2, PSA 64.52, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(C)(C)C)cc3)s1)c1c(O)ccc(C(F)(F)F)c12
InChIKey: BHFWFSACFRIJPQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 649.83, ALogP 9.5, HBA 7, HBD 2, PSA 64.52, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(C)(C)C)cc3)s1)c1c(O)ccc(C#N)c12
InChIKey: PFXQKDDRXQXILN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 606.84, ALogP 8.35, HBA 8, HBD 2, PSA 88.31, QED 0.24
Compound (SMILES): COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIKey: QJSULCVSZHCBLW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 639.87, ALogP 8.27, HBA 9, HBD 2, PSA 90.82, QED 0.2
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(OC(F)(F)F)cc3)s1)c1c(O)ccc(F)c12
InChIKey: JQTBCQCVNGFZPW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 627.71, ALogP 8.22, HBA 8, HBD 2, PSA 73.75, QED 0.21
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(OC(F)(F)F)cc3)s1)c1c(O)ccc(Cl)c12
InChIKey: DGBSPRGCPQRSAJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 644.16, ALogP 8.74, HBA 8, HBD 2, PSA 73.75, QED 0.22
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccccc3Cl)s1)c1c(O)ccc(Cl)c12
InChIKey: WWLONCSOMDISFU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cccc(Cl)c3)s1)c1c(O)ccc(Cl)c12
InChIKey: JUZZFDXQNFCXIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(Cl)cc3)s1)c1c(O)ccc(Cl)c12
InChIKey: NOPWGIRXRPXHPD-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used to identify inhibitors of [33P] 2MeS-ADP binding to cloned human P2Yi receptors (The P2Yi receptor membranes were provided by Biology and the cloning of the receptor and P2Yi receptor membrane preparation is same as described by Biology). Binding reactions were performed in 384- well OptiPlates (PerkinElmer Life Sciences, Cat # 6007299) in a volume of 50 ui containing -15 fmol of P2Y1 receptor (1.7 ug of total protein), 0.3 nM [33P] 2MeS-ADP(PerkinElmer; 2,000 Ci/mmol), various concentrations of the test compound (usually between 10 uM and 160 pM) in Buffer B containing 1% DMSO in assay buffer (15 mM, HEPES, 145 mM potassium chloride, 5 mM sodium Chloride, 5 mM EDTA, 0.1 mM MgCl2, pH 7.4) and 100 ug of SPA bead (WGA polystyrene Image beads, #RPNQ 0260V, Amersham). Reactions were allowed to proceed to completion at room temperature for 1 hour followed by centrifugation of the plate for 5 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 594.61, ALogP 8.49, HBA 7, HBD 2, PSA 64.52, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3cnccn3)s1)c1c(O)ccc(Cl)c12
InChIKey: UBEJQDOLXROTNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-methylthio-ADP-induced calcium signal transduction pathway activation by FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.14, ALogP 6.63, HBA 9, HBD 2, PSA 90.3, QED 0.28
Compound (SMILES): Cc1cc(-c2nnc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)s2)n(C)n1
InChIKey: QHBAYXBBRZABLL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding Assay: A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was obtained from Incyte Pharmaceuticals and its sequence confirmed by established techniques (for a compendium of techniques used see Ausubel, F. et al. Current Protocols in Molecular Biology, John Wiley and Sons, NY, NY (1995)). The essential coding sequences were subcloned into pCDNA 3.1 (Invitrogen) to produce a P2Y1 expression construct. This construct was then transfected into the human embryonic kidney cell line HEK-293 and stable transfectants selected in GENETICIN (G418 sulfate; Life Technologies). Several lines were screened for binding activity and one (HEK293 #49) selected for further characterization. Membranes were prepared by growing HEK293 #49 in 150 mm dishes in DMEM/10% FBS in the presence of lmg/ml G418 until cells were 80-90% confluent. Plates were then washed with cold (4 C) D-PBS twice.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 578.19, ALogP 6.88, HBA 9, HBD 2, PSA 82.34, QED 0.27
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LTAXJANBEUKPEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-tagged PPARgamma ligand binding domain (unknown origin) expressed in COS7 cells measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): O=C(NCCCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: MMGVDGGJRXDRHR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured at 5 mins post substrate addition by fluorescence assay in presence of 1 mg/mL BSA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.76, ALogP 5.58, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): CC(NC(=O)NCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: BHDXDGNKIARAFU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured at 5 mins post substrate addition by fluorescence assay in presence of 1 mg/mL BSA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 498.76, ALogP 5.57, HBA 2, HBD 4, PSA 82.26, QED 0.31
Compound (SMILES): CC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: HLBRIQHYABHTRT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured at 5 mins post substrate addition by fluorescence assay in presence of 1 mg/mL BSA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.86, ALogP 7.14, HBA 2, HBD 4, PSA 82.26, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
InChIKey: ASUYKHMYTWIQMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured at 5 mins post substrate addition by fluorescence assay in presence of 1 mg/mL BSA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 498.76, ALogP 5.57, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: CHZFWQHXHXBIQH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.5, ALogP 4.22, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WHPRJGWBPKEYNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 2.36, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): O=C(O)c1cc(P(=O)(O)O)n[nH]1
InChIKey: GFFKGJJZYZDPJN-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43739
Assay: Inhibition of recombinant C-terminal 6xHis-tagged Grp1 PH domain (unknown origin) expressed in Escherichia coli BL21(DE3) RIL assessed as inhibition of interaction with PtdIns(3,4,5)P3 after 15 mins by SPR analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 192.07, ALogP -1.09, HBA 3, HBD 4, PSA 123.51, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: ADRUSCXPXYBGLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.99, ALogP 5.51, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: JKGNOCZOVVBHFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.99, ALogP 5.21, HBA 4, HBD 2, PSA 88.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JCWXZLDZUNAWDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.41, ALogP 5.85, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: PFWZSDLQZGVERZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: CGZMGUYTVASJAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(F)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: QUJVYRZJKYTIDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
InChIKey: MEFZDWSXKDPPAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc([N+](=O)[O-])cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: FMKZRDGPSABVAT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.96, ALogP 5.11, HBA 5, HBD 2, PSA 122.17, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HBAUMQQFNPWLMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.98, ALogP 4.78, HBA 4, HBD 3, PSA 105.05, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase V106A mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: ZNXAOHJFAGAAEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.82, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3Cl)[nH]c3ccc(Cl)cc23)c1
InChIKey: CFXBVJSFEAFESL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccc(Cl)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JWSYHRYRAITBIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccc(Cl)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ADNSEXSEOGVSRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.44, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.35
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3C)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUASPYBAVZOJMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)c1
InChIKey: JIIUDBUJWIXJQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MDXGUIKDIGFIGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.02, ALogP 5.55, HBA 3, HBD 2, PSA 79.03, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HQXBICNDMZIHKY-KRWDZBQOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild-type reverse transcriptase Y181I/Y181C mutant using [3H]dTTP by scintillation counting
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.99, ALogP 5.76, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCCCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: CLZHYFKPLKCUHD-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.38, ALogP 3.7, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3cccc(CO)c3)cc2)nn1
InChIKey: GICNKPZHUCVFNM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 438.53, ALogP 5.3, HBA 5, HBD 1, PSA 71.25, QED 0.47
Compound (SMILES): O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1
InChIKey: SGQNTNACVSWXMA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 519.65, ALogP 6.43, HBA 5, HBD 0, PSA 71.33, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1
InChIKey: SSSCOJOXPDDHOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: In situ inhibition of ABHD6 in mouse Neuro2a cells after 4 hrs by gel-based competitive ABPP assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 466.54, ALogP 5.38, HBA 5, HBD 1, PSA 88.32, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: BUGHVZIQXBALLZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSHR expressed in rat granulocytes assessed as FSH-induced estradiol production after 72 hrs by radioimmunossay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 570.69, ALogP 4.18, HBA 7, HBD 2, PSA 111.02, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: LJVURTRRJBJBFC-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSHR expressed in rat granulocytes assessed as FSH-induced estradiol production after 72 hrs by radioimmunossay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.64, ALogP 3.32, HBA 9, HBD 3, PSA 145.17, QED 0.25
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human GAL4-fused RORa expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OJSRHOUBAZHNFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from RoRc-LBD (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inverse agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: BETLCLLQVPJRSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-fused RORb expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.66, ALogP 4.71, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VQDAIDJRXUVFEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human GAL4-fused RORa expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.58, ALogP 4.44, HBA 3, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: APPWKMITVMBLGJ-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.75, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SYEBWDBFEZMPGA-HSZRJFAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.14, HBA 5, HBD 1, PSA 85.92, QED 0.7
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OQPWNIVCEUVXQA-LJQANCHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.46, ALogP 3.54, HBA 7, HBD 1, PSA 111.7, QED 0.81
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SBDSRXRKPFBZKC-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N
InChIKey: RJQJDEABEOFARD-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.13, HBA 5, HBD 1, PSA 89.58, QED 0.87
Compound (SMILES): CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: UELZZZJHSVGWCD-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.53, HBA 6, HBD 1, PSA 98.81, QED 0.74
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: XPEDSWFHLZUGLG-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.89, ALogP 4.49, HBA 6, HBD 1, PSA 98.81, QED 0.76
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: OFYAWCBWRHXDLF-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.49, ALogP 3.54, HBA 6, HBD 1, PSA 104.6, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: GIGLOUBLJGBNFW-JOCHJYFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 3.8, HBA 6, HBD 1, PSA 90.61, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: SQHLJUMBLUSUDF-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 4.15, HBA 6, HBD 0, PSA 81.82, QED 0.71
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: UPCKDXKXFLMNKF-LJQANCHMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.47, ALogP 2.94, HBA 7, HBD 1, PSA 117.49, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: LRBFONSWDTXIPJ-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.5, ALogP 3.2, HBA 7, HBD 1, PSA 103.5, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: IUNQMQGEALWGST-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.54, HBA 7, HBD 0, PSA 94.71, QED 0.72
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: WMKYADUQBAAZDB-JOCHJYFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.58, ALogP 3.13, HBA 8, HBD 1, PSA 124.75, QED 0.67
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ITUJADZBZLVYSO-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 2.53, HBA 9, HBD 1, PSA 137.64, QED 0.66
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)Nc1nnn[nH]1
InChIKey: DEFYZGCPPXOTTL-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.53, ALogP 3.21, HBA 9, HBD 2, PSA 145.07, QED 0.56
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): COc1cc(C(=O)N[C@H](c2nc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cs2)C(C)C)cc(OC)c1OC
InChIKey: VUSXKXGCZNKQFS-SANMLTNESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Displacement of [125I]IAPP from ABCB1 (unknown origin) expressed in High Five insect cell membrane at >5 uM preincubated for 10 mins by autoradiography
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 573.67, ALogP 5.78, HBA 8, HBD 2, PSA 115.85, QED 0.22
Compound (SMILES): COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccnc(F)c4)n3)c(C)c2)cc1
InChIKey: JZGFZITYBNEDHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) assessed as [33P] incorporation in substrate by TopCount microplate scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 6.01, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-IVTYSHCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-RXRalpha and 4-tk-LUC assessed as heterodimerization with RXRalpha by mammalian two-hybrid assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: RDOXAQMJPJCGHT-KWTDDKNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-RXRalpha and 4-tk-LUC assessed as heterodimerization with RXRalpha by mammalian two-hybrid assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-BNRYCDLCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-RXRalpha and 4-tk-LUC assessed as heterodimerization with RXRalpha by mammalian two-hybrid assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)CC45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: UFJLHOSCLNTAFF-NWNPMFOZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of human VDR expressed in HEK293 cells cotransfected CMX-GAL4-RXRalpha and 4-tk-LUC assessed as heterodimerization with RXRalpha by mammalian two-hybrid assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 532.81, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: AXFCKENUDNTMRB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.7, ALogP 5.33, HBA 10, HBD 1, PSA 109.08, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: WQROZMCEHXFGBY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 654.74, ALogP 5.24, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PDVPMUDAAPKQBR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 633.7, ALogP 6.34, HBA 9, HBD 1, PSA 112.36, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PLLKNTADWFHSNK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 647.73, ALogP 5.48, HBA 10, HBD 1, PSA 117.04, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cnn(C)c5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LPCWRKLTAPXZDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 660.77, ALogP 5.39, HBA 10, HBD 1, PSA 111.05, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccoc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: VYGZVRWOGVFSLZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 646.74, ALogP 6.25, HBA 9, HBD 1, PSA 106.37, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DOTUMOAINSRLGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as substrate after 60 mins by ADPGlo assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 662.81, ALogP 6.72, HBA 9, HBD 1, PSA 93.23, QED 0.15