lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: JGVCISSLGASTTA-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 347.16, ALogP 2.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: HGPFVUUTSFNGNR-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 326.74, ALogP 2.26, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-NDEPHWFRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=6)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1421.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1435.65
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: XXLVWAXFJXMBMJ-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 83.95 nM (pChEMBL 7.079999923706055)
Descriptors: MW 255.32, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: FJDWNDYYMRLXGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 433.92, ALogP 3.65, HBA 9, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 304.73, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIKey: QELAVTMDKHSMOP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC1C(=O)CCCC1=O
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC1CC(C)(C)CC(=O)C1=O
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.21, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: OUFGAEIXDBKNPC-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.46, ALogP 4.19, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): CC(=O)NC1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)C(O)CO
InChIKey: ARAIBEBZBOPLMB-OIJFIQNFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CC(=O)NC1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](OC(=O)NCCCCCCCCCCCCNC(=O)O[C@H](C(O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)C1NC(C)=O)C(O)CO
InChIKey: BHKMZIKXLVMPKB-JRMOGIPASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 916.98, ALogP -2.98, HBA 16, HBD 15, PSA 435.14, QED 0.02
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21
InChIKey: QGGASVLFFHJUTI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: COCHTDZHHBDUTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): CN1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O
InChIKey: BMIXKAGKXQFYHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 371.46, ALogP 2.83, HBA 6, HBD 0, PSA 62.74, QED 0.75
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-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 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIKey: VTZYLBYFMKUSRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): COCO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-OEXSPLCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake into rat striatal synaptosomes
Measurement: IC50 = 490.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: CTWGQTGRSYPVSO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: NTINAJCDYRYMML-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 240.26, ALogP 2.76, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCC(=O)C(C)=O
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 255.23, ALogP 2.66, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(F)ccc3s2)c2ccccc21
InChIKey: UXEQTQLGTPBEQZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3ccc(F)cc3s2)c2ccccc21
InChIKey: DYNHZTFLLXJYDQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LPUHARRFIWFXIH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.41, ALogP 6.71, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): C#CCCCn1c(Sc2cc(C)cc(C)c2)nc2c(N)ncnc21
InChIKey: LTBCYYNIVCRAOE-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Nc1[nH]cnc2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: XNQWZHLNMCVUGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.63, ALogP 4, HBA 5, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CC(=O)CC(C)=O
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(C)C2=O)cc1
InChIKey: YPRFZGADERCJFT-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.43, ALogP 2.9, HBA 3, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIKey: PEQXAMVWTHOPJH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1NC(=O)C(=O)OC1C
InChIKey: RVXHYESVPAJQTO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 143.14, ALogP -0.56, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21
InChIKey: DYOULQGOKGJGJL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RZWIBVNDYKVOQZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O
InChIKey: AHKDJQYHVWSRLT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): CC1CC(N)=Nc2ccccc21
InChIKey: AXHHNWVDJRCUIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 160.22, ALogP 2.18, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIKey: FMFHXBPXDZLEKC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 254.24, ALogP 2.45, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2=O)cc1
InChIKey: UAOIPNOTWOYAMU-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCNC2=O)cc1
InChIKey: BJDCORPGTMJYTL-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 454.99 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.4, ALogP 2.56, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2=O)cc1
InChIKey: UAOIPNOTWOYAMU-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 36.98 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2OC)nc2c(N)ncnc21
InChIKey: BDQMRYKMWJKJAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-MUUNZHRXSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1cc2ccccc2s1
InChIKey: BHNZNEIADWVYEY-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C#CCCCn1c(Sc2cc(C)ccc2C)nc2c(N)ncnc21
InChIKey: CJKAUGQAYSVFNU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: LJXZFKAGNMPIEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 471.94, ALogP 3.8, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: MWCNYHTYHZRDKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.32, ALogP 3.59, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Inhibition of Saccharomyces cerevisiae GGPPS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.31, ALogP 1.68, HBA 4, HBD 4, PSA 142, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1
InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): C#CCCCn1c(Sc2cc(C(F)(F)F)ccc2Cl)nc2c(N)ncnc21
InChIKey: JXFUFYZAMILNRB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.84, ALogP 4.65, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)C(=O)c1ccccc1
InChIKey: GFPPHSHWJZFXOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.28, ALogP 2.11, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: BZKAJGNFRZFZTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.48, ALogP 3, HBA 9, HBD 1, PSA 97.31, QED 0.46
Compound (SMILES): CCCCC(=O)C(C)=O
InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 128.17, ALogP 1.33, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C1CCCCC1=O
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1CCCC(=O)C1=O
InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): C#CCCCn1c(Sc2ccccc2CO)nc2c(N)ncnc21
InChIKey: UHLGRKPZDRDVNY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.42, ALogP 2.47, HBA 7, HBD 2, PSA 89.85, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2ccccc2Cl)nc2c(N)ncnc21
InChIKey: JHZBOIPSJMFFLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.02, ALogP 3.69, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1
InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.66, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): [O-][S+](Cc1ccccc1)Cc1ccccc1
InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.33, ALogP 3.14, HBA 1, HBD 0, PSA 23.06, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: AVWXVFNJXMOFEK-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.47, ALogP 4.58, HBA 5, HBD 1, PSA 70.02, QED 0.41
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3ccc(Cl)cc3s2)c2ccccc21
InChIKey: QEZMOSMYZHVULB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.83, ALogP 4.58, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: QXCBKMMPXQYFNB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.28, ALogP 2.59, HBA 8, HBD 0, PSA 138.88, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: AVFUVYIDYFXFSX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.88, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 224.26, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
InChIKey: RAZZSHNPYLVQKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.47, ALogP 3.14, HBA 9, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OCC#N)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: XZAJIYHJMAFTGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.47, ALogP 6.04, HBA 6, HBD 0, PSA 73.48, QED 0.31
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: ZRRVSALMQDOQAX-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.74, ALogP 1.96, HBA 6, HBD 1, PSA 80.87, QED 0.6
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)cccc3s2)c2ccccc21
InChIKey: VMWZIBFOMSVTEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(Oc3ccccc3)ccc21
InChIKey: ISJXLKGPHQLSRN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.46, ALogP 6.14, HBA 5, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): Cc1c(Oc2cccc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: VGORCQXXKHIAFG-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 546.89, ALogP 7.28, HBA 7, HBD 1, PSA 95.95, QED 0.23
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)CCC(=O)c1ccccc1
InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: BZIBRALMCDHACX-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 292.3, ALogP 1.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UGAZCYYFCSPXSO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.02, ALogP 4.09, HBA 6, HBD 0, PSA 120.42, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2F)CC1
InChIKey: NQYDFNJSOIGZSU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity for human Alpha-1B adrenergic receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: XXLVWAXFJXMBMJ-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 5997.91 nM (pChEMBL 5.21999979019165)
Descriptors: MW 255.32, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(C)C2=O)cc1
InChIKey: YPRFZGADERCJFT-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 353.43, ALogP 2.9, HBA 3, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2)cc1
InChIKey: PUQPISAECVJMHV-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.43, ALogP 3.63, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21
InChIKey: WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 after 30 mins by florescence polarization assay
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2ccc(C)cc2C)nc2c(N)ncnc21
InChIKey: WLYXAWLTUOYKMO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21
InChIKey: ZODASEFDXYBTCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.87, ALogP 3.64, HBA 7, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIKey: PZOOXEJSALVBGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 418.32, ALogP 3.74, HBA 7, HBD 1, PSA 78.85, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1
InChIKey: LYPDKARLUOPFRO-MPGXNIMWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.62, ALogP 6.83, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(O)c(C(CCN2C[C@H]3C[C@H]3C2)c2ccccc2)c1
InChIKey: BZVDQWZORRJGHQ-DFNIBXOVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 307.44, ALogP 4.17, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21
InChIKey: DZPKRGYYFQWIFE-DEOSSOPVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.59, ALogP 4.5, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21
InChIKey: ILKTWJJFMCHYOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.39, ALogP 4.95, HBA 4, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(Cc1nc3c(F)c(F)cc(F)c3s1)cn2CC(=O)O
InChIKey: QBQAVWVRMZYUGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: In vitro inhibition of recombinant human aldehyde reductase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 390.39, ALogP 4.65, HBA 4, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-GIFPIDKJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from human CXCR4 expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): O=C(OCC#CCN1CC2CC2C1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RWNYWCGRKWGSIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity for rat Muscarinic acetylcholine receptor M2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.42, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(CCN(CC)CC)c(I)c1
InChIKey: ZIRMTIREZHSURE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 629.32, ALogP 7.1, HBA 3, HBD 0, PSA 33.45, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(CCO)CC2)C(=O)N1
InChIKey: IOHMRAKHDYVRJZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human Matrix metalloprotease 9
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.35, ALogP 1.41, HBA 7, HBD 3, PSA 111.21, QED 0.51
Compound (SMILES): CC1(C(=O)O)CCC[C@]2(C)c3cc(OC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)ccc3CC[C@@H]12
InChIKey: ZSYSAEZLDANPLF-ZXKBSOPMSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H2]-F3-methyl AA (1) from liver X receptor-beta in SPA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.71, ALogP 7.1, HBA 4, HBD 2, PSA 83.83, QED 0.33
Compound (SMILES): CC(C)CCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: RQVGKFYOKQKNMA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 380.08, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CCCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIKey: VJKVJESSSPWLJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against human Thyroid hormone receptor beta
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.1, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.65