lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1csc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: INGOGTFUMZGBBN-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.58, ALogP 4.24, HBA 6, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)[nH]n1
InChIKey: YHYXRYXPBZEVFS-GZBFAFLISA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.53, ALogP 3.5, HBA 5, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): CC(C)c1n[nH]c(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)n1
InChIKey: UCKMHPVVANEWOV-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.49, ALogP 2.72, HBA 6, HBD 3, PSA 112.66, QED 0.71
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: CWSNZLKGGODPSS-NJZAAPMLSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 by functional assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)no1
InChIKey: MIBQBFVAZRBAFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using fluorescent probe 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.47, ALogP 2.46, HBA 5, HBD 1, PSA 87.91, QED 0.85
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RHNPIGHUWVOJIW-DEOSSOPVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 612.68, ALogP 3.64, HBA 8, HBD 0, PSA 111.68, QED 0.18
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 7666 nM (pChEMBL 5.119999885559082)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: ZNNUDGYAGWASQI-QHCPKHFHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 572.62, ALogP 4.22, HBA 7, HBD 0, PSA 123.73, QED 0.26
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: XRPCYJXACIMBQT-VWLOTQADSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 616.67, ALogP 4.24, HBA 8, HBD 0, PSA 132.96, QED 0.16
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: MQOWAMOYYRRNAD-QFIPXVFZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 573.61, ALogP 3.62, HBA 8, HBD 0, PSA 136.62, QED 0.27
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: AXPHIWHBKKIIHR-NRFANRHFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 541.59, ALogP 3.28, HBA 8, HBD 0, PSA 136.62, QED 0.31
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: VYSDHBGLMKHIHW-DEOSSOPVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 586.65, ALogP 4.61, HBA 7, HBD 0, PSA 123.73, QED 0.25
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: MGOAXAFMVAMUSS-SANMLTNESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 630.7, ALogP 4.63, HBA 8, HBD 0, PSA 132.96, QED 0.15
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: GBZADWJJEMZOEZ-QHCPKHFHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 587.63, ALogP 4.01, HBA 8, HBD 0, PSA 136.62, QED 0.26
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 3475 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 9125 nM (pChEMBL 5.039999961853027)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: XEVXVYOJSWUNBQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 865.05, ALogP 9.5, HBA 10, HBD 6, PSA 178.54, QED 0.05
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: KCIAJHGLCXSCPG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 879.08, ALogP 9.89, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: RLIBKISXFVIFNR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 2505 nM (pChEMBL 5.599999904632568)
Descriptors: MW 893.1, ALogP 10.28, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ULOXBNCQVHNADK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 907.13, ALogP 10.67, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: IXVSFBFLNKKGJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 921.16, ALogP 11.06, HBA 10, HBD 6, PSA 178.54, QED 0.04
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: NWUJWSHBIFWUOO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 935.19, ALogP 11.45, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: SCUNMRIGGGAVIY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 949.21, ALogP 11.84, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCNCc4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
InChIKey: ODMUFWVINBBREW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 963.24, ALogP 12.23, HBA 10, HBD 6, PSA 178.54, QED 0.03
Compound (SMILES): CCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: TWYCTZMTDROLEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.57, ALogP 5.46, HBA 5, HBD 3, PSA 89.27, QED 0.29
Compound (SMILES): CCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: RDRJGXAXPWBHQO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 5114 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.6, ALogP 5.85, HBA 5, HBD 3, PSA 89.27, QED 0.25
Compound (SMILES): CCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: CATICBJPMVXFEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 4453 nM (pChEMBL 5.349999904632568)
Descriptors: MW 482.63, ALogP 6.24, HBA 5, HBD 3, PSA 89.27, QED 0.22
Compound (SMILES): CCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: ISKOWROMVLMSOV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 496.66, ALogP 6.63, HBA 5, HBD 3, PSA 89.27, QED 0.19
Compound (SMILES): CCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NWSSUJWCJDJJPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.68, ALogP 7.02, HBA 5, HBD 3, PSA 89.27, QED 0.17
Compound (SMILES): CCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VSLJYFKWLKJYHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 4339 nM (pChEMBL 5.360000133514404)
Descriptors: MW 524.71, ALogP 7.41, HBA 5, HBD 3, PSA 89.27, QED 0.15
Compound (SMILES): CCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NCESDKUKCPAXKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 2171 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.74, ALogP 7.8, HBA 5, HBD 3, PSA 89.27, QED 0.13
Compound (SMILES): CCCCCCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: NISPVHKSBITFCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 552.76, ALogP 8.19, HBA 5, HBD 3, PSA 89.27, QED 0.12
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCN)cc3)ccc2n1
InChIKey: BMRYSGGABOUNDU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.59, ALogP 4.4, HBA 6, HBD 4, PSA 115.29, QED 0.26
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCN)cc3)ccc2n1
InChIKey: CMFMGQWSFBZJHX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 5333 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.62, ALogP 4.79, HBA 6, HBD 4, PSA 115.29, QED 0.23
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCN)cc3)ccc2n1
InChIKey: YGTDRFBHGIEYON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 4885 nM (pChEMBL 5.309999942779541)
Descriptors: MW 497.64, ALogP 5.18, HBA 6, HBD 4, PSA 115.29, QED 0.2
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCN)cc3)ccc2n1
InChIKey: QAGXUEMUOSEVRU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 5999 nM (pChEMBL 5.21999979019165)
Descriptors: MW 511.67, ALogP 5.57, HBA 6, HBD 4, PSA 115.29, QED 0.17
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCN)cc3)ccc2n1
InChIKey: NMRVGZVEYKTXLI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 9978 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.96, HBA 6, HBD 4, PSA 115.29, QED 0.15
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCN)cc3)ccc2n1
InChIKey: ZHKPGCJXEUAHBK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 539.72, ALogP 6.35, HBA 6, HBD 4, PSA 115.29, QED 0.13
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCN)cc3)ccc2n1
InChIKey: RZYZZBRLERPXRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 7071 nM (pChEMBL 5.150000095367432)
Descriptors: MW 553.75, ALogP 6.74, HBA 6, HBD 4, PSA 115.29, QED 0.11
Compound (SMILES): Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCCN)cc3)ccc2n1
InChIKey: AAEIJYARJYLTIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 567.78, ALogP 7.13, HBA 6, HBD 4, PSA 115.29, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1
InChIKey: IWGWKANZPRNVTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using fluorescent probe 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.55, ALogP 0.77, HBA 7, HBD 1, PSA 116.06, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
InChIKey: POZVWZHXRTXSAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using fluorescent probe 7-methoxy-4-trifluoromethylcoumarin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.53, ALogP 1.36, HBA 6, HBD 1, PSA 116.06, QED 0.72
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1ccc(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PPQGTHAGWWVLEX-XFULWGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.76, ALogP 3.68, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1S[C@H](CCN)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: HDHLQBIWVMHJAZ-WMQZXYHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.83, ALogP 4.39, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1.Cl
InChIKey: XKEZEUVEUQSKDY-PKLMIRHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.34, ALogP 4.31, HBA 3, HBD 1, PSA 45.05, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1.O=C(O)C(=O)O
InChIKey: FCJZJQBLFVEPPT-UNTBIKODSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 296.37, ALogP 3.3, HBA 4, HBD 1, PSA 54.28, QED 0.85
Compound (SMILES): CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIKey: ISUTYHCEBNDJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.75, ALogP 2.98, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
InChIKey: GXBAVPWCNHSDRH-WMQZXYHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.4, ALogP 3.44, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
InChIKey: XMXPDOACJPQJLR-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.8, ALogP 5.36, HBA 5, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/myo-inositol cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WWX8
Assay: Inhibition of SGLT6 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: SPIWOLIEUWRHGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 446.56, ALogP 3.66, HBA 8, HBD 1, PSA 65.99, QED 0.62
Compound (SMILES): Cc1ccccc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: VPZJPWYTYAAMDI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): Cc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: GHGWDSZSHZNVLE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.58, ALogP 3.97, HBA 8, HBD 1, PSA 65.99, QED 0.59
Compound (SMILES): CN(c1cccc(Cl)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: HLXNWJIVTARMJY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 481, ALogP 4.31, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: KMKFPXBYIRFWKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 476.58, ALogP 3.67, HBA 9, HBD 1, PSA 75.22, QED 0.55
Compound (SMILES): Cc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: IAVMNGJNMUJPOX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.61, ALogP 4.28, HBA 8, HBD 1, PSA 65.99, QED 0.57
Compound (SMILES): COc1ccc(C)c(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: RIXPLQXGEZCOTA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.61, ALogP 3.98, HBA 9, HBD 1, PSA 75.22, QED 0.53
Compound (SMILES): CN(c1cccc(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: LWLYTBIEINCWJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 476.58, ALogP 3.15, HBA 9, HBD 2, PSA 86.22, QED 0.53
Compound (SMILES): COc1cc(CO)cc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: LGYDLRSRBICQTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 506.61, ALogP 3.16, HBA 10, HBD 2, PSA 95.45, QED 0.47
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): CN(c1ccc(Cl)c(CO)c1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: PPAUQWVFTKFTKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 511.03, ALogP 3.81, HBA 9, HBD 2, PSA 86.22, QED 0.49
Compound (SMILES): Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BGDBURMJOLMENX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 504.64, ALogP 4.02, HBA 9, HBD 2, PSA 86.22, QED 0.5
Compound (SMILES): COc1ccnc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DNEDXZCYNMEXKI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human EPHB4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cccc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)n1
InChIKey: FWWFUGDJLTVEBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): COc1cncc(N(C)c2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c1
InChIKey: DLGLTPBGHQDZCX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.57, ALogP 3.06, HBA 10, HBD 1, PSA 88.11, QED 0.55
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1
InChIKey: IVWHSTCJCURGMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 phosphorylation in human MCF10A cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.59, ALogP 3.03, HBA 9, HBD 2, PSA 107.89, QED 0.52
Compound (SMILES): COCCN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cc(CO)ccc1C
InChIKey: HVLNVFOAUCUYQK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition FGFR1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 534.66, ALogP 3.48, HBA 10, HBD 2, PSA 95.45, QED 0.4
Compound (SMILES): Cc1cc(C)n2nc(C)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: SIJFRULREICUCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 301.37, ALogP 2.49, HBA 5, HBD 0, PSA 64.33, QED 0.73
Compound (SMILES): Cc1cc(C)n2nc(OCCO)c(S(=O)(=O)c3ccccc3)c2n1
InChIKey: KMJQPKBOBYLTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 347.4, ALogP 1.55, HBA 7, HBD 1, PSA 93.79, QED 0.75
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of N-terminal His-tagged human GOAT expressed in Sf9 cells incubated for 1 hr by Bradford assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIKey: OXWDPINHMMOYAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 395.43, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.41
Compound (SMILES): CNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: UNHLMXLXZKTYPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 333.36, ALogP 2.7, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCC(F)(F)F)n2)c1
InChIKey: KTMLZKYZENCGLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of AKT at S473
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 401.35, ALogP 3.63, HBA 8, HBD 3, PSA 100.78, QED 0.47
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIKey: LLBFTBBDYSBXLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 410.44, ALogP 3.67, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): Nc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: JVMUZOHLNVZUFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.33, ALogP 2.24, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncncn2)c1
InChIKey: QTRNQOMQZCJUIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.31, ALogP 2.66, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): COc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: YGGXYKAJOUEMBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 334.34, ALogP 2.67, HBA 8, HBD 2, PSA 97.98, QED 0.59
Compound (SMILES): Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIKey: HHSFFHPGHVJQOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.34, ALogP 2.85, HBA 7, HBD 3, PSA 101.88, QED 0.54
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: RWVLCUCUWPHFTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.38, ALogP 2.8, HBA 8, HBD 3, PSA 114.77, QED 0.52
Compound (SMILES): CCCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: WVYUSTWIPRJJIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 361.41, ALogP 3.19, HBA 8, HBD 3, PSA 114.77, QED 0.5
Compound (SMILES): Cc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BXHVWNJQHQUIPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.37, ALogP 3.16, HBA 7, HBD 3, PSA 101.88, QED 0.53
Compound (SMILES): Cc1nccc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BGMKCGCGSXNEDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: KBAFRYQOOQHQKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.39, ALogP 2.6, HBA 10, HBD 3, PSA 133.8, QED 0.43
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIKey: CSKKIWCKDPLSDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of Electrophorus electricus acetylcholinesterase using acetylcholine as substrate by Ellman's method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.47, ALogP 5.69, HBA 4, HBD 2, PSA 68.37, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1OC
InChIKey: KFJSZOXQHHFOPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum butyrylcholinesterase preincubated with compound for 10 mins using butrylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 6, HBA 5, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KPTMPYLAZMDWPG-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 551.06, ALogP -1.26, HBA 11, HBD 7, PSA 255.14, QED 0.15
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: VFXKDYBJGPCICW-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 669.19, ALogP 0.1, HBA 13, HBD 6, PSA 261.35, QED 0.11
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LUWOVOPRCPGURH-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: GMYHHUUHBVBEKO-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 518.15, ALogP -1.8, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: CSVGAEIOFXFKIT-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 636.28, ALogP -0.44, HBA 13, HBD 6, PSA 261.35, QED 0.13
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DFGBPSGNGNHNQM-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 534.22, ALogP -0.43, HBA 11, HBD 7, PSA 238.07, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccccc3)[C@@H](O)[C@H]2O)cc1Br
InChIKey: BECOTGWWMSOOEA-HKUMRIAESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 638.15, ALogP 0.38, HBA 12, HBD 7, PSA 256.17, QED 0.17
Compound (SMILES): CCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HRIDUOZZXIYDCR-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.31, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.26
Compound (SMILES): CCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: KVSGRVWBMQEWPD-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 359.34, ALogP 2.79, HBA 3, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): CCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MTPROXDBHCNBRU-UHFFFAOYSA-N
Target: Farnesyl synthetase, putative (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q964Q8
Assay: Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 3182 nM (pChEMBL 5.5)
Descriptors: MW 373.37, ALogP 3.18, HBA 3, HBD 5, PSA 127.09, QED 0.22
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21
InChIKey: ANTNYXKRKCAFFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIKey: YZYLAPSMVPVKOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CJZOGPPJNQBBJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2cccc(OC)c2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KWIVMBACKDKFDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIKey: MGJMAZRUTZKUAL-RZUBCFFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9