lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1cc(-c3ccccc3)on1)c1c(O)ccc(Cl)c12
InChIKey: YEHUUIJQBIZJTM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 543.11, ALogP 7.98, HBA 6, HBD 2, PSA 64.77, QED 0.27
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nc(-c3ccccc3)cs1)c1c(O)ccc(Cl)c12
InChIKey: GTFZYIQGXCUYBX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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(c1ccccc1Nc1ncc(-c3ccccc3)s1)c1c(O)ccc(Cl)c12
InChIKey: VFGVHTJXHWDHSW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.18, ALogP 8.44, HBA 6, HBD 2, PSA 51.63, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c(Cl)ccc(O)c43)nc2)cc1
InChIKey: JJFMYGCJRSWNRN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.18, ALogP 8.69, HBA 5, HBD 2, PSA 51.63, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1ccc(-c3ccccc3)nn1)c1c(O)ccc(Cl)c12
InChIKey: HHZQQMPHZMXNOW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 554.14, ALogP 7.78, HBA 6, HBD 2, PSA 64.52, QED 0.26
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1cnc(-c3ccccc3)cn1)c1c(O)ccc(Cl)c12
InChIKey: LNQFVPAZVVASLK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.14, ALogP 7.78, HBA 6, HBD 2, PSA 64.52, 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: 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 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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: 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 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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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: 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 = 6.5 nM (pChEMBL 8.1899995803833)
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: Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK293 cells by SPA analysis
Measurement: Ki = 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): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O[N+](=O)[O-])cc1
InChIKey: IXOSNRVNJBGKRO-SBMMCKKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 623.68, ALogP 1.78, HBA 11, HBD 2, PSA 176, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1
InChIKey: XSTJXWOQBMEUBY-KPBLZALBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 578.68, ALogP 1.57, HBA 9, HBD 3, PSA 143.86, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)cc1
InChIKey: ARDPYCXCIOGDOV-BUNJHDQMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 592.71, ALogP 2.22, HBA 9, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])S(=O)(=O)c1ccc(N)cc1
InChIKey: DOTOXUDQQWECQP-OMTFQZPVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 608.67, ALogP 1.36, HBA 11, HBD 3, PSA 192.79, QED 0.17
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)S(=O)(=O)c1ccc(N)cc1
InChIKey: JUZWGTKLBHZMTA-LHNRFUMQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 563.67, ALogP 1.14, HBA 9, HBD 4, PSA 160.65, QED 0.29
Compound (SMILES): CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: CWCYFHCENHBWEK-KPBLZALBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of purified HIV-1 protease using [Arg-Glu(EDANS)-Ser-Gin-Asn-Tyr-Ile-Val-Gin-Lys(dabcyl)-Arg) as fluorogenic substrate by fluorescence assay
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 577.7, ALogP 1.8, HBA 9, HBD 3, PSA 149.65, QED 0.32
Compound (SMILES): O=C(O)c1ccc(/C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: HXKDFHZVIKNBSQ-KFXIKWRMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human neprilysin by fluorometric analysis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 413.48, ALogP 3.28, HBA 5, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): O=C(O)c1ccc(/C=C2/SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: HXKDFHZVIKNBSQ-YLQKULKDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human neprilysin by fluorometric analysis
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.48, ALogP 3.28, HBA 5, HBD 2, PSA 94.91, QED 0.55
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1
InChIKey: RGBDKGIPGVCYBW-QHCPKHFHSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of human recombinant his-tagged pontin expressed in Escherichia coli BL21 assessed as reduction in inorganic phosphate release after 10 mins by malachite green-based colorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.53, ALogP 4.4, HBA 4, HBD 5, PSA 124, QED 0.26
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1
InChIKey: FWYKNQXJLCTVQZ-FQEVSTJZSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of human recombinant his-tagged pontin expressed in Escherichia coli BL21 assessed as reduction in inorganic phosphate release after 10 mins by malachite green-based colorimetric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.49, ALogP 3.89, HBA 4, HBD 5, PSA 124, QED 0.29
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1
InChIKey: WMJVJVBCUBCALD-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at AHR in FVB/N mouse primary mammary epithelial cells assessed as blockade of mammary branching morphogenesis after 144 hrs by microscopic analysis in presence of FGF2
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Nc1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
InChIKey: KSCDMIPPJAMZBZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at AHR in FVB/N mouse primary mammary epithelial cells assessed as blockade of mammary branching morphogenesis after 144 hrs by microscopic analysis in presence of FGF2
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 271.71, ALogP 3.64, HBA 4, HBD 1, PSA 64.94, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(F)ccc1-c1nc(-c2ccccc2)no1
InChIKey: XNRDYHRFVYFIHY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at AHR in FVB/N mouse primary mammary epithelial cells assessed as blockade of mammary branching morphogenesis after 144 hrs by microscopic analysis in presence of FGF2
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 285.23, ALogP 3.45, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1-c1nc(-c2ccccc2)no1
InChIKey: WKURDEKTSXJDRZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at AHR in FVB/N mouse primary mammary epithelial cells assessed as blockade of mammary branching morphogenesis after 144 hrs by microscopic analysis in presence of FGF2
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 305.26, ALogP 4, HBA 4, HBD 1, PSA 64.94, QED 0.73
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1Cl
InChIKey: LRTZVNJTJJWYOT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Agonist activity at AHR in FVB/N mouse primary mammary epithelial cells assessed as blockade of mammary branching morphogenesis after 144 hrs by microscopic analysis in presence of FGF2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.58, ALogP 5.36, HBA 3, HBD 0, PSA 38.92, QED 0.6
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZBHWEQBYQZULIB-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.45, ALogP 4.2, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc(-c2ccccc2)c1
InChIKey: FBCAVRBOPFIRSK-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 402.45, ALogP 4.2, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: BSLUDLDLEQWAJM-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 402.45, ALogP 4.2, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: HVRGLVCTBPHXCT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.41, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1cccc2ccccc12
InChIKey: WYKOTVVGSDPHLD-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.41, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): O=C(O)CCCNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: MVBCYGBRMMUZFI-OUKQBFOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.39, ALogP 2.93, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COC(=O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: JBDADJPLDVWONF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.44, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): O=C(O)CCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: VLCVGZJISDPOCZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 390.44, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): O=C(O)CCCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
InChIKey: UQOCHNHNUVCNPH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.47, ALogP 4.47, HBA 3, HBD 3, PSA 95.5, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: DTNOBSUPIZLBQI-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LTAXJANBEUKPEG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as receptor activation by BSEP promoter-driven firefly luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 410.43, ALogP 5.04, HBA 3, HBD 3, PSA 95.5, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: DVSVBYUORBALIL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.46, ALogP 4.72, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
InChIKey: GCYNRNQLVNDBLD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human HeLa cells assessed as transactivation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 424.46, ALogP 4.97, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-SQUDEMOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): CCC1C[C@@]2(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C[C@H](NC3CCOCC3OC)C[C@H]2O1
InChIKey: PWUWHWVTTQBHPZ-IPROFMLTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.56, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OC(C)(C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: UINZLGSQQOZJHN-PNOLVEPNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.56, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.69
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OC(C3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: XMTXQDIZYVDCJX-RCPQAHMSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.57, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OC(c3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: HAYLEQQXEJJTKE-OIORHOCJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 545.6, ALogP 4.06, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OC(c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: MWWLLIDZWZOJHV-YZANCIIYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.62, ALogP 3.51, HBA 8, HBD 1, PSA 85.81, QED 0.61
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2SCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: URXQHSAYAAUXTD-SQUDEMOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.57, ALogP 3.03, HBA 6, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2[S+]([O-])CC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: NSVRMSCZMLBBLP-VHABGPCGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.57, ALogP 2.05, HBA 6, HBD 1, PSA 86.75, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@@H]2[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(CCS2(=O)=O)C1
InChIKey: DUUWPCLWXKOBBX-SQUDEMOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.57, ALogP 1.71, HBA 7, HBD 1, PSA 97.83, QED 0.65
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2NCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: YJOUUVYVTVPJEE-SQUDEMOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 468.52, ALogP 1.89, HBA 6, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2N(C(C)=O)CC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: GKGATPIDRRRFLJ-TVKKGRBTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.56, ALogP 2.15, HBA 6, HBD 1, PSA 84, QED 0.67
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2N(S(C)(=O)=O)CC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: IYXYBEIYEWFYOM-WNLQSZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 546.61, ALogP 1.56, HBA 7, HBD 1, PSA 101.07, QED 0.6
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2N(C(=O)OCc3ccccc3)CC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: CROUCJVEBUMCMX-OXSLHRFASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 602.65, ALogP 3.94, HBA 7, HBD 1, PSA 93.23, QED 0.54
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-NEHCWNBQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-QKYBYQKWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIKey: MLOPFENXOCOACM-JIUKSFBLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.52, ALogP 2.92, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(OC(F)(F)F)cc3C2)C1
InChIKey: XEMHVBQQUMCBNV-BJBHDXBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.5, ALogP 2.2, HBA 7, HBD 1, PSA 82.15, QED 0.68
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1
InChIKey: ARUZBCPDBNETAH-HTJFHPCASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 470.49, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.73
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIKey: KYIZQIPGHMGFDD-XQYWQHOKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.53, ALogP 1.48, HBA 8, HBD 1, PSA 89.05, QED 0.65
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2nccc(C(F)(F)F)n2)C1
InChIKey: NKDJKALIOUHESZ-OLEBWOFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 511.55, ALogP 1.62, HBA 8, HBD 1, PSA 89.05, QED 0.64
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2ccnc(C(F)(F)F)n2)C1
InChIKey: UNOFTBUHPWLXFR-RDKXZPDGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 511.55, ALogP 1.62, HBA 8, HBD 1, PSA 89.05, QED 0.64
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2cccc(C(F)(F)F)n2)C1
InChIKey: PZBPABFROFIHBY-BDRYFTCPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.56, ALogP 2.22, HBA 7, HBD 1, PSA 76.16, QED 0.65
Compound (SMILES): COC1COCCC1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2cc(C(F)(F)F)ncn2)C1
InChIKey: NXKKFEUGDWTWKD-OLEBWOFGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.55, ALogP 1.62, HBA 8, HBD 1, PSA 89.05, QED 0.64
Compound (SMILES): CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CC3CC2CN3c2ccnc(C(F)(F)F)n2)C1
InChIKey: UNOFTBUHPWLXFR-KUKFWLLRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.55, ALogP 1.62, HBA 8, HBD 1, PSA 89.05, QED 0.64
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](NC1CCOCC1)C2
InChIKey: CAGPJJHQNXWRMO-YFVAEKQCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.48, ALogP 2.69, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COC1COCCC1N(C)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: RNJUEBJYAQKYPA-WNLQSZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.53, ALogP 2.66, HBA 6, HBD 0, PSA 64.13, QED 0.66
Compound (SMILES): COC1COCCC1N(CCCO)[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: DZNKRRCJQVRIHF-HPFZXNJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.58, ALogP 2.41, HBA 7, HBD 1, PSA 84.36, QED 0.58
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: BKKKDPHEAHYCEP-DFZDUAMZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.58, ALogP 4.8, HBA 4, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIKey: MVFGTDJLYMOUKV-RGODFAACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 543.59, ALogP 4.5, HBA 5, HBD 1, PSA 82.97, QED 0.61
Compound (SMILES): O=C(O)c1ccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)C3)CC2)cc1
InChIKey: QTMUIOFRNWYQBV-RGODFAACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 543.59, ALogP 4.5, HBA 5, HBD 1, PSA 82.97, QED 0.61
Compound (SMILES): O=C(O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIKey: FQYRWJAMMHBDPI-RGODFAACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 544.57, ALogP 4.9, HBA 5, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CNC(=O)c1cccc(C2CCN([C@@H]3C[C@H]4OCC[C@@]4(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIKey: BZRMQTCHVBQLNU-PIRIWWGTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of labeled MCP-1 from human CCR2 expressed in THP1 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 557.61, ALogP 4.56, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): O=C(NCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: HXECQCIECLBWLB-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 0.1 mg/mL BSA
Measurement: IC50 = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 442.65, ALogP 4.02, HBA 2, HBD 4, PSA 82.26, QED 0.45
Compound (SMILES): O=C(NCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LTBZNHSBKRKELD-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 0.1 mg/mL BSA
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.7, ALogP 4.8, HBA 2, HBD 4, PSA 82.26, QED 0.37
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 0.1 mg/mL BSA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 498.76, ALogP 5.58, HBA 2, HBD 4, PSA 82.26, QED 0.28
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
InChIKey: YOMOHIHPHRWENL-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 0.1 mg/mL BSA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 526.81, ALogP 6.36, HBA 2, HBD 4, PSA 82.26, QED 0.21
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RSYCDDHLEDECRB-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 0.1 mg/mL BSA
Measurement: IC50 = 779.6 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.69, ALogP 6.36, HBA 2, HBD 4, PSA 82.26, QED 0.37
Compound (SMILES): O=C(NCC1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: VOQWFRXERPHFJY-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 0.1 mg/mL BSA
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.74, ALogP 5.14, HBA 2, HBD 3, PSA 73.47, QED 0.48
Compound (SMILES): O=C(NCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: NJRPSSJYPRISEF-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 0.1 mg/mL BSA
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 442.65, ALogP 4.3, HBA 2, HBD 4, PSA 82.26, QED 0.44
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 0.1 mg/mL BSA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.76, ALogP 5.57, HBA 2, HBD 4, PSA 82.26, QED 0.31
Compound (SMILES): CCC(CNC(=O)NCCCCNC(=O)NCC(CC)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: XAXYLTYKYYOROP-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 0.1 mg/mL BSA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 554.86, ALogP 6.85, HBA 2, HBD 4, PSA 82.26, QED 0.19
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: NPQIICPUOXXMIZ-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 0.1 mg/mL BSA
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 498.76, ALogP 5.86, HBA 2, HBD 4, PSA 82.26, QED 0.27
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 0.1 mg/mL BSA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 554.86, ALogP 7.14, HBA 2, HBD 4, PSA 82.26, QED 0.18
Compound (SMILES): CCC(CNC(=O)NCCCCCCCCNC(=O)NCC(CC)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIKey: QLBGJAAFMLSTDW-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 0.1 mg/mL BSA
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 610.97, ALogP 8.41, HBA 2, HBD 4, PSA 82.26, QED 0.12
Compound (SMILES): O=C(Nc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: DAGLUFYPHAYOCW-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 0.1 mg/mL BSA
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 462.64, ALogP 5.87, HBA 2, HBD 4, PSA 82.26, QED 0.45
Compound (SMILES): CC(NC(=O)Nc1ccc(NC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: GOWVOMZIZCQSCZ-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 0.1 mg/mL BSA
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 518.75, ALogP 7.14, HBA 2, HBD 4, PSA 82.26, QED 0.32
Compound (SMILES): O=C(NCCCCNC(=O)NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3
InChIKey: LTNVFJJXXAADAI-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 0.1 mg/mL BSA
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 442.65, ALogP 4.01, HBA 2, HBD 4, PSA 82.26, QED 0.45
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 0.1 mg/mL BSA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: 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 0.1 mg/mL BSA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 328.5, ALogP 4.22, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cn1cnc2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)cc21
InChIKey: NXWJGADHFZMICP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 588.71, ALogP 6.4, HBA 7, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): Cn1cnc2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc21
InChIKey: IUNXNSQTYLDMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 589.7, ALogP 5.8, HBA 8, HBD 2, PSA 114.27, QED 0.26
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)nc21
InChIKey: SJJOJCZEYZDSNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 589.7, ALogP 5.8, HBA 8, HBD 2, PSA 114.27, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nccc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2)cc1
InChIKey: XXOGRVWUVZMREQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.65, ALogP 5.91, HBA 6, HBD 2, PSA 96.45, QED 0.32