lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: CKKXZLPWXCLBDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 449.51, ALogP 5, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Oc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: NEWJJWLCFFPYAA-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 487.64, ALogP 7.25, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: KQHUNKWLYGBOGY-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 484.6, ALogP 6.5, HBA 4, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: QWCPLYYGSMWKHF-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 494.58, ALogP 6.86, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VPHANUYHALYOJJ-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 486.66, ALogP 7.2, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: FFHKPZZJXFWRFF-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: RQNHKLGJJUHCQN-YAOQVBECSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.55, ALogP 4.23, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(Cc3ccccc3)c2C)C1
InChIKey: SQQLRUQGUJKQAM-DKUDOZJNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1Cc1ccccc1
InChIKey: XUADSMRILXQYKS-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ZVEYLHVRYMGPSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: JETXRGKNZYUPEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: OXEPSZPAOYMVFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.84, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: NDYJYWOTTDGVPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 453.93, ALogP 5.64, HBA 5, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BDFZOHZGNDMMPH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.5, ALogP 5.38, HBA 5, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: FOHWYCWAJRLLBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 5.39, HBA 6, HBD 2, PSA 93.96, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MZZFEGQYNUTPPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 6.03, HBA 5, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: YRZUQVSDZQNFBE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 483.61, ALogP 6.45, HBA 4, HBD 3, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: ZZJHRDCBOAXDCW-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 472.63, ALogP 6.89, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1
InChIKey: HWHMKENFWONUJL-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1C
InChIKey: HDZJMUKQTFZUGE-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.45, ALogP 2.02, HBA 6, HBD 2, PSA 79.62, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1C
InChIKey: MDWBJFGCVLUCHD-VAWYXSNFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2C)C1
InChIKey: BMVUXKYOODZALF-GNISGLHKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(C)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: FSBWBJOFHKKHRQ-VAWYXSNFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: MLMDFWXUVWJOQH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of Homo sapiens (human) recombinant monoacylglycerol lipase assessed as inhibition of [3H]-2-oleolylglycerol hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 235.35, ALogP 2.2, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ZUVPPWNUOQRGRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.13, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3nn(Cc4ccccc4)cc23)cc1
InChIKey: GRNUFXUVUIZJBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: GNLKLLHCPPYDLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.81, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CCN1CCC[C@@H](n2c(C)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: MHQIQCUFEVLABP-GNISGLHKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: OWPKDIYLFYNLSD-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: UFXKUOBFPSDIAG-WOOPDLCSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: VINFAVNHTFQZFB-FOCLMDBBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: SLOGBMJEHQPRAF-OLGNUNBWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 175.39 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.68, ALogP 5.35, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: DLSWVRDRLFHXKU-JTODZQAJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 243.22 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.63, ALogP 5.4, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CCN1CCC[C@@H](n2c(Cc3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: HBXWERWUFYJAFL-DKUDOZJNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.N.N
InChIKey: GAQWEBYIOMWWHZ-ZJWYQBPBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 16.48 nM (pChEMBL 7.78000020980835)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1
InChIKey: UVDRINLTAKNYIE-UZGUBXJASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 543.73, ALogP 6.15, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 26.67 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins in presence of 10 uM ATP by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation by [gamma-33P]-ATP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.45, ALogP 2.27, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIKey: ZNIHIXSCVLASQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: Inhibition of LFA1-mediated adhesion of C57BL/6 mouse T cells to ICAM1-expressing TNF-alpha-activated mouse b.END3 cells by calcein-AM staining-based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: ZDHGLVMTPWCPNI-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.3, ALogP 2.75, HBA 3, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): Cn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: RWDIFWLNAIKKCY-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 2.76, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor
Measurement: IC50 > 8940 nM (pChEMBL 5.048999786376953)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): CC(C)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: FOCVUFCPRMCIPI-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.38, ALogP 3.8, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCCC2)c1)NO
InChIKey: KUDXCKFFHRREGG-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CN(C)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: GARMORBGKSOTCY-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.42, ALogP 2.78, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCN(CC)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: LXWYRQJNEXQFOY-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.48, ALogP 3.56, HBA 5, HBD 2, PSA 70.39, QED 0.36
Compound (SMILES): CC(C)N(CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21)C(C)C
InChIKey: ZFXDDPBJDDKNMX-OUKQBFOZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.53, ALogP 4.34, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: XCLOVJZYWDYYRT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 2.9, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO
InChIKey: PRFVRQDWLLQIJO-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.46, ALogP 2.55, HBA 6, HBD 2, PSA 79.62, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CCNCC2)c1)NO
InChIKey: WVJQVRLYQJPEEL-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.46, ALogP 3.22, HBA 5, HBD 3, PSA 79.18, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCCC2)c1)NO
InChIKey: DWNRYQMKYULULJ-VAWYXSNFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.71, HBA 5, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCC2)c1)NO
InChIKey: XYWOQDSCIWZFQS-ZHACJKMWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.46, ALogP 3.32, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO
InChIKey: OXPDHROAVUORPJ-BUHFOSPRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 355.4, ALogP 4.21, HBA 4, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.91, ALogP 1.6, HBA 5, HBD 1, PSA 107.5, QED 0.75
Compound (SMILES): O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: RYPKEUHHCZTDNT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel Alpha-1B
Measurement: IC50 = 28710 nM (pChEMBL 4.539999961853027)
Descriptors: MW 431.46, ALogP 3.73, HBA 4, HBD 2, PSA 64.26, QED 0.65
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC4CC(C)(C)N([O])C4(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDZVQYSQEULLHB-OABGOMCZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human recombinant adenosine A3 receptor by rapid filtration technique
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 448.5, ALogP -0.17, HBA 10, HBD 4, PSA 157.56, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ORHQWTJAQBOXCQ-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 629.76, ALogP 3.5, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5ccc6c(c5)C(C)(C)N([O])C6(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OEXNHLCFOBCBNI-YDXRHMNESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 629.7, ALogP 2.04, HBA 11, HBD 5, PSA 186.66, QED 0.19
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAPBGGGWABFJCR-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 3.03, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CUFYDFNIWQIZRU-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 629.76, ALogP 3.33, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GOASSFPKZZNPIH-UKNKTOQLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 607.62, ALogP 0.76, HBA 13, HBD 5, PSA 191.21, QED 0.16
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXXNUWWLPWLLIW-BSYZOHBLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor by rapid filtration technique
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 730.87, ALogP 3.18, HBA 12, HBD 7, PSA 212.85, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)[nH]n1
InChIKey: UKCLCLYZNAHSFL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 517.74, ALogP 7.95, HBA 6, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
InChIKey: FIWRNZMEMMAYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.68, ALogP 7.8, HBA 4, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
InChIKey: IPYSLWNCHIOLRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 503.71, ALogP 7.87, HBA 5, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PDZNLJVWUYVZLD-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.5, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 stably expressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium level by Fluo-4NW probe based fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCc1ccccc1
InChIKey: RNSHNAPUHKCKPJ-BAGYTPMASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.56, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCCc1ccccc1
InChIKey: AEXOWBPFMXSRIU-AKIFATBCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 357.58, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3alpha receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Oc1ccc2c(c1)O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIKey: ODMIEGVTNZNSLD-WFASDCNBSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 256.26, ALogP 2.71, HBA 4, HBD 2, PSA 58.92, QED 0.76
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)OC[C@H]1c2ccc(O)cc2O[C@@H]31
InChIKey: OGFFMQWYZCTXCM-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: P0C6E9
Assay: Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorimetry
Measurement: IC50 = 53110 nM (pChEMBL 4.28000020980835)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1c2ccc(O)cc2OC[C@@H]31
InChIKey: WTKJOOHYNMPGLE-KXBFYZLASA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): COc1ccc2c3c(oc2c1CC=C(C)C)-c1ccc(O)cc1OC3
InChIKey: BYZVMAQRPFEPSV-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.39, ALogP 5.22, HBA 4, HBD 1, PSA 51.83, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc(Cl)c1
InChIKey: WXODRNGKTKTVGW-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(Cl)cc1
InChIKey: LQMWNKHHGRDBKL-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 293.84, ALogP 4.53, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(OC(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: JEEWJQADOHWWFT-HYVNUMGLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.42, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(F)(F)F)c1
InChIKey: HIMOFWHLZQAPSP-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: UICIGRMYBVRNIT-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.39, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: KIITVWQUUAGGON-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.45, ALogP 5.99, HBA 3, HBD 0, PSA 47.03, QED 0.4
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: NVDRYPHMVKODMP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 441.47, ALogP 6.3, HBA 3, HBD 0, PSA 47.03, QED 0.37
Compound (SMILES): CC(C)=CCc1c(O)ccc2c3c(oc12)-c1cc(C=O)c(O)cc1OC3
InChIKey: AGFXXWXSPAYWMF-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.37, ALogP 4.72, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)cc3O[C@@H]21
InChIKey: CYXCYFYWIZXENQ-JXFKEZNVSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 2, PSA 58.92, QED 0.81
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H]1c3cc4c(cc3OC[C@@H]21)OC(C)(C)C(O)C4
InChIKey: HAOOQCMPFMLAJM-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Noncompetitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc4c(c3O[C@@H]21)CC(O)C(C)(C)O4
InChIKey: UNODSKHATHZQGW-HRKCMRQESA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Competitive inhibition of Clostridium perfringens neuraminidase
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.49, ALogP 4.59, HBA 5, HBD 2, PSA 68.15, QED 0.71
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(C(C)(C)C)c1
InChIKey: WYHPJJBMQPXVMG-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: NYAAVALHCMHJEL-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(-c2ccccc2)c1
InChIKey: HMVLUWSEBMKRRF-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZWJNAMKJCNTTPC-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 351.49, ALogP 5.9, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1cccc(Cl)c1
InChIKey: ZJBABWPUQUKCOM-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Oc1ccc(Cl)cc1
InChIKey: PWGMGXOCMBFCFO-UHOFOFEASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as intracellular calcium stimulation
Measurement: EC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 309.84, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: MYNWRKZLIIDPBU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NTXMYMGYFCGBAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 517.57, ALogP 7.58, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): CCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DRNWBBRZORIYEI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.5, ALogP 6.55, HBA 3, HBD 0, PSA 47.03, QED 0.35
Compound (SMILES): CCCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIKey: DPAWQSUVLANLRD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cells by Gal4 transactivation assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 469.53, ALogP 6.94, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: RGZZCZQQPNJCPO-DHZHZOJOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.28, ALogP 3.15, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(F)(F)F)ncc1CC2
InChIKey: URBLFMVEDFWKGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: KKIBGZAKMLYCDQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 463.17, ALogP 5.94, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-XYGWBWBKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC labeled BH3 peptide from His-tagged human BCL2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): CCCC1=C(C(=O)OCC)[C@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): CC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: NUQUWKXNHFMEAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.39, ALogP 2.02, HBA 7, HBD 2, PSA 115.79, QED 0.69
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: XEMJTISGDXHELX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1
InChIKey: POTIQPCBICOMND-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation in human SF539 cells after 10 mins by FLISA
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 436.71, ALogP 5.97, HBA 4, HBD 3, PSA 79.62, QED 0.37
Compound (SMILES): COc1ccc(C2C3=C(N=c4s/c(=C\c5ccc(OCc6cccc(C(=O)O)c6)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1
InChIKey: GNFYUMDTXAXKFG-RGXNXFOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Displacement of FITC-labeled BH3 peptide from GST-tagged mouse Mcl1 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 630.72, ALogP 5.61, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83