lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2ccccc2)ccc1OCC(=O)O.N.N
InChIKey: ARTHGIDLAZTYCH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) after 3 hrs by pull-down assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.75, ALogP 8.49, HBA 3, HBD 2, PSA 83.83, QED 0.16
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: XVNMHFWMJGUHNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: JEGXZNWQZSCMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: USCHMMYHVNRFLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: ZCJWZBQSYOQFSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2n1.Cl
InChIKey: SGRXIOQCKTXPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.02, HBA 8, HBD 2, PSA 103.77, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: KEIKAKXWVRQTMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.5, ALogP 3.89, HBA 7, HBD 1, PSA 82.09, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1.Cl
InChIKey: NUPRDNLZQRGCRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1
InChIKey: ZBADBMWRFHNYLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 445.52, ALogP 4.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCC(C)CC1
InChIKey: AGTYNNFZJCDCDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.52, ALogP 3.3, HBA 7, HBD 0, PSA 110.48, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: YGULJBMUJUDJHX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 477.61, ALogP 4.47, HBA 7, HBD 0, PSA 110.48, QED 0.47
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: MMLDRBOVCKDBGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 511.5, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCc4ccccc4C3)s2)cc1[N+](=O)[O-]
InChIKey: SWTPJUPXZUBXRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 511.5, ALogP 4.34, HBA 7, HBD 0, PSA 110.48, QED 0.38
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: IHFHAQSESDTDBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: OAFVIBMMYOJKFW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 499.49, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.37
Compound (SMILES): CC1CCN(C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)CC1
InChIKey: ADOIUCPAWXGJSR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 477.49, ALogP 4.01, HBA 7, HBD 0, PSA 110.48, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: SUEICZCJKXGOAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 463.46, ALogP 3.77, HBA 7, HBD 0, PSA 110.48, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: BOQKMRSJVMJBHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 395.46, ALogP 2.75, HBA 7, HBD 0, PSA 110.48, QED 0.58
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccccc1F
InChIKey: MNEUEWDEJDGILN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.33, ALogP 3.3, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1c(F)cc(F)cc1F
InChIKey: MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 346.31, ALogP 3.58, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NCc1ccc(F)cc1C(F)(F)F
InChIKey: WZTXCIJAMBUMOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.33, ALogP 4.32, HBA 5, HBD 1, PSA 59.93, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: UCTMDJGIDNKBDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 4.69, HBA 3, HBD 1, PSA 62.82, QED 0.57
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: ZQSONULFAWDAJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 300.38, ALogP 3.41, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccccc3-c3ccccc3)nc2c1
InChIKey: QYIHIOVAOFXKMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3)nc2c1
InChIKey: TWKAGABGOWTMNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: OVLFWNCKGOPFPU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.48, ALogP 5.08, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: GBMMBKZVOXBMPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.38, ALogP 4.43, HBA 3, HBD 1, PSA 62.82, QED 0.74
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2c1
InChIKey: XLSXASRFKWCYKL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 384.38, ALogP 4.31, HBA 4, HBD 1, PSA 72.05, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1
InChIKey: STZWTQUFIPPPOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1
InChIKey: WJKJOKNERLASNI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1
InChIKey: WSLDJBIBBVFJHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.44, ALogP 4.83, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3Cl)nc2c1
InChIKey: NXOWVMXRWKZXSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
InChIKey: ITFCVHBIFHOZNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(-c4ccccc4)c3)nc2c1
InChIKey: WSRNACDNBXDTGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 396.9, ALogP 5.34, HBA 3, HBD 1, PSA 62.82, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1
InChIKey: IMBFWYWYCCHQOY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1
InChIKey: UQCBLTGPBKOQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1
InChIKey: UFIJMRPHGQWUEU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 1, PSA 62.82, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
InChIKey: YLESIDOZBVSZQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1
InChIKey: JXONDSQREGQXDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3cncc(-c4ccccc4)c3)nc2c1
InChIKey: YVJHUNTXORFZSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1
InChIKey: WYLTXXROXQGYPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: KKANPYOQEOCPDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1
InChIKey: AYWOBRMICRHNEJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.5, ALogP 3.95, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: TWDJYRDXTHJMHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 419.38, ALogP 3.67, HBA 5, HBD 1, PSA 84.82, QED 0.55
Compound (SMILES): O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1
InChIKey: ASOXHYLKWBYUGP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.41, ALogP 3.72, HBA 5, HBD 1, PSA 84.82, QED 0.53
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cn(-c4ccccc4)ccc3=O)nc2c1
InChIKey: IGDKFGZQZAKEIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc2[nH]c(-c3cccn(-c4ccccc4)c3=O)nc2c1.Cl
InChIKey: GTLZLQHDDDIYEB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.47, ALogP 3.56, HBA 5, HBD 1, PSA 84.82, QED 0.56
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCO5)cc23)c1
InChIKey: CVXGWPCZIJNFAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using ATP incubated for 30 mins prior to ATP addition measured after 60 mins by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.86, ALogP 5.37, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCO5)cc23)c1
InChIKey: GGUUHEFKRMTXOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using ATP incubated for 30 mins prior to ATP addition measured after 60 mins by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.36, ALogP 5.91, HBA 6, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): Clc1cccc(Nc2ncnc3ccc(NCc4ccc5c(c4)OCCCCO5)cc23)c1
InChIKey: ZIWYLPCGKQEKRU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 using ATP incubated for 30 mins prior to ATP addition measured after 60 mins by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.94, ALogP 6.19, HBA 6, HBD 2, PSA 68.3, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TWYGWSBDUAYKOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 282.3, ALogP 2.51, HBA 3, HBD 4, PSA 85.35, QED 0.56
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: GLWYAZGVFPQERJ-DHDCSXOGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 303.29, ALogP 2.47, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): CC(=O)c1c(C(=O)O)n(C)c2cc3c(cc12)OCO3
InChIKey: MSQYFBOARCZQJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 261.23, ALogP 1.81, HBA 5, HBD 1, PSA 77.76, QED 0.83
Compound (SMILES): COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O
InChIKey: VBMMVOBSMVNEDI-SQXCDDPUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 264.23, ALogP 1.69, HBA 5, HBD 3, PSA 104.06, QED 0.55
Compound (SMILES): COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC
InChIKey: UQWSSOBMGXYYND-OXAWKVHCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.26, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.48
Compound (SMILES): CCn1cc(-c2cc(C(=O)O)n[nH]2)c2ccccc21
InChIKey: HAMGTRPEYUYOQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 255.28, ALogP 2.75, HBA 3, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UMBNLHISMDBAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 317.35, ALogP 3.78, HBA 3, HBD 2, PSA 70.91, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)[nH]n1
InChIKey: UGSLTXDALPGIBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 331.38, ALogP 3.87, HBA 4, HBD 1, PSA 59.91, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: AYXHTLYVLFBGFZ-FPLPWBNLSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 205.17, ALogP 0.99, HBA 3, HBD 3, PSA 86.63, QED 0.47
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)Nc2ccccc21
InChIKey: QTCJRPWPTSANPA-HJWRWDBZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.2, ALogP 1.08, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): COC(=O)/C(O)=C1/C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SDXYEGNVVCKOFJ-PFONDFGASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.29, ALogP 2.81, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCn1cc(C2=C(O)C(=O)NC2=O)c2ccccc21
InChIKey: LZOXRRZQUWDFMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 256.26, ALogP 1.59, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: TUBOBKVJOSIWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 328.32, ALogP 1.96, HBA 5, HBD 6, PSA 125.81, QED 0.41
Compound (SMILES): O=C(N1CCC(c2c[nH]c3ncccc23)C1)C1(c2ccccc2)CC1
InChIKey: KONDYSYBNMOPRN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 331.42, ALogP 3.61, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)C1)c1ccc(Cl)cc1
InChIKey: VGKMTBSSNGZXKS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse 3T3L1 cells assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.88, ALogP 4.51, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)c(C(=O)N3CCCCC3)s2)cc1[N+](=O)[O-]
InChIKey: YEVSHPJPZMOPOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 471.56, ALogP 4.41, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: RSFGEIMRRNTSHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 423.52, ALogP 3.31, HBA 7, HBD 0, PSA 110.48, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
InChIKey: RJBHRIIEYCYSRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 461.57, ALogP 3.82, HBA 7, HBD 1, PSA 119.27, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1
InChIKey: ZZBJVVMXMMDHEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 409.49, ALogP 3.06, HBA 7, HBD 0, PSA 110.48, QED 0.57
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1
InChIKey: JTUQQNGPPZILDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 531.58, ALogP 5.18, HBA 7, HBD 0, PSA 110.48, QED 0.4
Compound (SMILES): CCc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: GMITTXRKDVNPGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 491.64, ALogP 4.73, HBA 7, HBD 0, PSA 110.48, QED 0.44
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1sc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)nc1C(F)(F)F
InChIKey: VDRPYFBBLBGDEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.48, ALogP 4.55, HBA 7, HBD 0, PSA 110.48, QED 0.27
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cnc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1
InChIKey: FQPVDBNCZQKCSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPAR-gamma assessed as inhibition of interaction with DRIP-2 by fluorescence polarisation assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 449.49, ALogP 3.53, HBA 7, HBD 0, PSA 110.48, QED 0.42
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: FFHBJDQSGDNCIV-MFVUMRCOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1025.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LMTCYYTZYVZVDJ-WCHRTOSNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1510.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XTFWFFODDNNYFQ-OCUCUBOXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1707.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: IVRFZQRHPFZUMZ-WGEDKLGZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1543.75
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: UBKGFMZTCLCOLM-AVUNRILVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1740.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: SNEMRJZDOOLWPZ-LNIOHWKMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1856.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QBPUPEUBMHTUDK-QGCUPYRHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1920.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BINHUIMAVHQSOM-QPGYUNECSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1495.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JGBGNKDRAKSUHZ-QGCUPYRHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: LKIXKBAXFLOUEW-NVTOBUBFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1919.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: XPWIQGFRIVVHRC-PRBNVRAZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1989.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BEGFBZSFSWOZDK-UVBMYVOISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1961.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: JMNUTDPHHUFMOG-YCWAFEIYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1947.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: ZZWLTZIHMIAAFS-JLBOBACQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1997.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: QSMNQYOEIKDHHC-OEJFCFSPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2024.36
Compound (SMILES): O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(F)cc2)CC1
InChIKey: VVJOKHURAIJLBE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Enzyme Assay: The 11-β-HSD-1 enzyme assay was carried out in 96 well microtiter plates in a total volume of 100 μl containing 30 mM Hepes buffer, pH 7.4 with 1 mM EDTA, substrate mixture cortisone/NADPH (200 nM/200 μM), G-6-P (1 mM) and inhibitors in serial dilutions. Reactions were initiated by addition of 10 μl 11-β-HSD-1 (3 μg) from E. coli, either as microsome fractions from rat and mice liver (2.5 μg). Following mixing, the plates were shaken for 150 minutes at 37° C. The reactions were terminated with 10 μl Acid-18beta glycyrrhetinic stop solution. Determinations of cortisol levels in 11-β-HSD-1 preparations were monitored by HTRF (HTRF cortisol assay from Cis bio international).
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 361.42, ALogP 3.68, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(N1CC2CC2(c2c[nH]c3ncccc23)C1)C1(c2ccc(F)cc2)CC1
InChIKey: NVEWYSISVYQERO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as conversion of cortisone to cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.42, ALogP 3.53, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: MCJFEKJJFCZAHM-ULZYBQICSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2005.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nnn[nH]1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIKey: BGQGGVJRXUWNNU-UVBMYVOISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NAD-alpha-MSH from human recombinant MC3 receptor human MC5 expressed in BHK570 cells after 1 hr in presence of ovalbumin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2092.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCC(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: YZDMWFGIVFREQG-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins gamma counter
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.27, ALogP -1.29, HBA 9, HBD 4, PSA 148.41, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCl)[C@@H](O)[C@H]1O
InChIKey: IYUQGUBOYOOQQC-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to displace radioligand [3H]- CGS 21680 from adenosine A2A receptor on rat striatal membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 342.74, ALogP -1.62, HBA 9, HBD 4, PSA 148.41, QED 0.48
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1
InChIKey: CDSCWARZCDEAKD-RRAHZORUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: LPYRYZSEMBYMFP-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 588.76, ALogP 5, HBA 8, HBD 1, PSA 88.34, QED 0.2
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1
InChIKey: WUMAAYUBQASNEQ-OOAXWGSJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.71, ALogP 5.85, HBA 7, HBD 1, PSA 85.1, QED 0.19
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(O)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: HGEMEBXHIFACIK-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.92, ALogP 4.91, HBA 8, HBD 2, PSA 96.71, QED 0.45
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: APWWGLHVZKSZOE-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2cc(-c3cnc(NCCC)s3)nc(-c3cnccn3)n2)c(Cl)c1
InChIKey: XLVDNAJPINHYSI-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QWETWPHULIMRMN-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.05, ALogP 6.77, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: SOHUUAAKBLRJIV-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.04, ALogP 6.52, HBA 8, HBD 1, PSA 85.71, QED 0.3
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: VVKQZMUJMLYYGY-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.39, ALogP 5.86, HBA 8, HBD 1, PSA 85.71, QED 0.36
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OCCC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: XCZSICUSGXTGKT-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.44, ALogP 6.64, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC4CCCC4)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BOOBTTZFNINJRN-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.48, ALogP 7.17, HBA 8, HBD 1, PSA 85.71, QED 0.26
Compound (SMILES): CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC(CC)CC)cc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: QPSPUIQBHBHIQQ-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.5, ALogP 7.42, HBA 8, HBD 1, PSA 85.71, QED 0.23
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OC(CC)CC)cc3C)nc(-c3cnccn3)n2)s1
InChIKey: BQIFRQYAMVYLOP-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.63, ALogP 6.42, HBA 8, HBD 1, PSA 85.71, QED 0.28
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: MVJBIZDRJOFXBG-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.94, ALogP 5.21, HBA 8, HBD 1, PSA 85.71, QED 0.42
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: RJDOGMOZKFERKX-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467, ALogP 5.99, HBA 8, HBD 1, PSA 85.71, QED 0.32
Compound (SMILES): CCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
InChIKey: BVUPEIDHNYSDAC-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Inhibition of TESK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.12, ALogP 7.55, HBA 8, HBD 1, PSA 85.71, QED 0.22