lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: QQUKFDYXKAFEKI-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 764.86, ALogP 1.75, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccc(Br)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: OHCPZTLEXGQYJG-UJWBSGRQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 825.77, ALogP 2.37, HBA 6, HBD 9, PSA 244.18, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1Cc2ccccc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: MNSNXOUQPSOGHN-ZWDYZTTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 707.84, ALogP 1.13, HBA 6, HBD 8, PSA 228.39, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: BVHVEJVRGYHQTC-XFTNXAEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by luminescence counter
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 698.79, ALogP -0.82, HBA 9, HBD 8, PSA 259.1, QED 0.04
Compound (SMILES): CCCCCn1cc2c(=O)[nH]nc-2c2ccccc21
InChIKey: DEHBFUILWRDWEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 255.32, ALogP 3.02, HBA 3, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)[nH]nc-2c2ccccc21
InChIKey: QCTSQCFRTLMKRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3ccccc3)nc-2c2ccccc21
InChIKey: UPYMWORQWAXUNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 407.52, ALogP 6.15, HBA 4, HBD 0, PSA 39.82, QED 0.32
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3ccc(OC)cc3)nc-2c2ccccc21
InChIKey: SSBJYZUPLXZVNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 437.54, ALogP 6.16, HBA 5, HBD 0, PSA 49.05, QED 0.29
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIKey: KEAPCMDIGHYUJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.51, ALogP 7.17, HBA 4, HBD 0, PSA 39.82, QED 0.24
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3ccccc3)nc-2c2ccccc21
InChIKey: LJQNMJHFTQGVGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.42, ALogP 4.48, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3ccc(OC)cc3)nc-2c2ccccc21
InChIKey: JFPKMXUQDQYGSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.44, ALogP 4.49, HBA 5, HBD 0, PSA 49.05, QED 0.48
Compound (SMILES): CCCCCn1cc2c(=O)n(-c3cccc(C(F)(F)F)c3)nc-2c2ccccc21
InChIKey: VFJZDIRZVHSZCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.42, ALogP 5.5, HBA 4, HBD 0, PSA 39.82, QED 0.42
Compound (SMILES): CCCCCn1cc2c(=O)n(C3CCCCC3)nc-2c2ccccc21
InChIKey: NYCQKVYRXZMKRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.47, ALogP 5, HBA 4, HBD 0, PSA 39.82, QED 0.61
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(Cc3ccccc3)nc-2c2ccccc21
InChIKey: CQPPNALQBNMXOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.54, ALogP 6.21, HBA 4, HBD 0, PSA 39.82, QED 0.29
Compound (SMILES): CCCCCn1c(-c2ccccc2)c2c(=O)n(CCCc3ccccc3)nc-2c2ccccc21
InChIKey: VVGRVXLDVURROA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 449.6, ALogP 6.79, HBA 4, HBD 0, PSA 39.82, QED 0.23
Compound (SMILES): CCCCCn1cc2c(=O)n(Cc3ccccc3)nc-2c2ccccc21
InChIKey: RNJBGGHADWQYKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.45, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.48
Compound (SMILES): CCCCCn1cc2c(=O)n(CCCc3ccccc3)nc-2c2ccccc21
InChIKey: IUPLKYNLPBIJLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 373.5, ALogP 5.13, HBA 4, HBD 0, PSA 39.82, QED 0.4
Compound (SMILES): CCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIKey: AWECDMXIYDDBJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 325.46, ALogP 4.68, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CCCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O
InChIKey: MZGZEDAVTPZWOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 1 hr by scintillation counting analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.48, ALogP 5.07, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCCn1cc2c(=O)n(CC3CC3)nc-2c2ccccc21
InChIKey: QYKFRSKQKNACOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 309.41, ALogP 3.9, HBA 4, HBD 0, PSA 39.82, QED 0.65
Compound (SMILES): CCCCCn1cc2c(=O)n(CC3CCCCC3)nc-2c2ccccc21
InChIKey: YVDKLCHAUFGVMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 351.49, ALogP 5.07, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): CCCCCn1cc2c(=O)n(CCC3CCCCC3)nc-2c2ccccc21
InChIKey: MPTQSKVDQGUFJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.52, ALogP 5.46, HBA 4, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): CCCCCn1cc2c(=O)n(CC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIKey: HPBXVJLLAUTLBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.57, ALogP 5.71, HBA 4, HBD 0, PSA 39.82, QED 0.49
Compound (SMILES): CCCCCn1cc2c(=O)n(CCC34CC5CC(CC(C5)C3)C4)nc-2c2ccccc21
InChIKey: MEMYCONPATVETI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 1 hr by scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 417.6, ALogP 6.1, HBA 4, HBD 0, PSA 39.82, QED 0.44
Compound (SMILES): C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human D1 receptor stably expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.41, ALogP 4.75, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@H]1c2cccc(C(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: CWRORBWPLQQFMX-UONOGXRCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Positive allosteric modulation of rat D1R expressed in HEK293 cells assessed as increase in dopamine-induced cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 422.35, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cn1cc(-c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23)cn1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.5, ALogP 4.06, HBA 6, HBD 2, PSA 73.11, QED 0.52
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Nc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: YGOVBZXRSHMSPD-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.51, ALogP 4.6, HBA 5, HBD 3, PSA 81.88, QED 0.56
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(N(C)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: UCZWHTSRFTVJRI-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.54, ALogP 4.63, HBA 5, HBD 2, PSA 73.09, QED 0.62
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Sc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: LXYZIFXILNIABT-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.57, ALogP 5.01, HBA 5, HBD 2, PSA 69.85, QED 0.59
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(S(=O)(=O)c3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: VTMZMKMCPQYOPV-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.56, ALogP 3.69, HBA 6, HBD 2, PSA 103.99, QED 0.6
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Cc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: KFEALFUIWDTBKJ-QHCPKHFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60825
Assay: Inhibition of recombinant human PFKFB2 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 400.53, ALogP 4.45, HBA 4, HBD 2, PSA 69.85, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: UYCSTQIXZLGKEN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.45, ALogP 3.86, HBA 6, HBD 3, PSA 106.07, QED 0.41
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: NHLUFPGZCQCLFT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 413.48, ALogP 4.17, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: OEIWOBHSMWRABY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.48, ALogP 3.87, HBA 7, HBD 3, PSA 115.3, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: LJBUMSGFXZINOC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 467.45, ALogP 4.88, HBA 6, HBD 3, PSA 106.07, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: CQHWRSUFZNEJSA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: BDRCYQNCRYTWTB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.45, ALogP 3.77, HBA 8, HBD 3, PSA 149.21, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: QPBKWWNMNUELRA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.44, ALogP 4, HBA 6, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: RSBCERVMBISRML-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 405.48, ALogP 3.92, HBA 7, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3cccnc3)no2)cc1
InChIKey: AKQWBZOXKLIDSR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 400.44, ALogP 3.26, HBA 7, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3Cl)no2)cc1
InChIKey: XEVYWXCPXAPZLW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.9, ALogP 4.51, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccccc3)no2)cc1
InChIKey: VNQHKBYANKJVHF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.15, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: UQQNVHLKGVLXKE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 2.45, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: DCPIIEWGXPWHAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 2.15, HBA 7, HBD 3, PSA 109.51, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: YGVKLOQEGNQXDE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.34, ALogP 3.16, HBA 6, HBD 3, PSA 100.28, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: UEZYRNBASLGDRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 358.79, ALogP 2.8, HBA 6, HBD 3, PSA 100.28, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIKey: PRTZUBACELMNIC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.34, ALogP 2.05, HBA 8, HBD 3, PSA 143.42, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3ccc(F)cc3)no2)cc1
InChIKey: UDYKIWGKGMYZAM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.33, ALogP 2.28, HBA 6, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CNCc2nc(-c3cccs3)no2)cc1
InChIKey: VENKYRVDNRMBJI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.21, HBA 7, HBD 3, PSA 100.28, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: XLLUZECIDUQXTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.38, ALogP 4.29, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: RANNUJSIKAGERM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 398.44, ALogP 5.72, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Nc1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: AWABUAVFINXSIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.34, ALogP 3.91, HBA 3, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCc2ccccc2)c1
InChIKey: YLRVMCQQJPRAJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: JADGDGGIQZJLDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)c(OCCCc2ccccc2)c1
InChIKey: FYPJWRPXWJDUJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCc2ccccc2)c1
InChIKey: OVXKQKSKDOQCOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 306.32, ALogP 4.24, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: NJQHXTMWQLKXLM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)c(OCCCc2ccccc2)c1
InChIKey: IGXKTKWIRHTBJG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 334.38, ALogP 4.67, HBA 4, HBD 0, PSA 65.26, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccnc2)cc1OCCc1ccccc1
InChIKey: WNYPYRALTLDIFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccncc2)cc1OCCc1ccccc1
InChIKey: BSKQBAFMRGGMAL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.35, ALogP 4.28, HBA 4, HBD 0, PSA 65.26, QED 0.5
Compound (SMILES): Fc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: UFNCAXFWTSDYDN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 293.34, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Fc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KDRBDEJFXQUCNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 293.34, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: ZGADYBFBSDJLHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 305.38, ALogP 4.38, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): COc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: SVMXAWVURNZAHB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 305.38, ALogP 4.38, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: PBAJHLVQKDGFHP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 343.35, ALogP 5.39, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: MZWHNGPXADHQGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.35, ALogP 5.39, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: TYMOGYMPNZWWKQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: FGLQOZQIGZKPTR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 300.36, ALogP 4.24, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cccnc2)c(OCCc2ccccc2)c1
InChIKey: IZOOABMVTBSYHI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.43, ALogP 4.07, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccncc2)c(OCCc2ccccc2)c1
InChIKey: UVSYNNQAYNBHMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 346.43, ALogP 4.07, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): c1ccc(CCOc2cccnc2-c2cccnc2)cc1
InChIKey: OLGGYQLENPSHPL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 276.34, ALogP 3.77, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): c1ccc(CCOc2cccnc2-c2ccncc2)cc1
InChIKey: NBWUYSDPFJRKEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 2441 nM (pChEMBL 5.610000133514404)
Descriptors: MW 276.34, ALogP 3.77, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2cccnc2)c(OCCc2ccccc2)c1
InChIKey: BFRUEBOGSICGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIKey: KEFDYWRWIBRFTC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 45 mins by HPLC analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.38, ALogP 4.2, HBA 4, HBD 0, PSA 65.26, QED 0.48
Compound (SMILES): C[C@H]1c2cccc(CC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: QBKZBAUOKUPKIJ-GOEBONIOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in HEK293 cells assessed as increase in dopamine-induced cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 436.38, ALogP 4.36, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3C)ccn1
InChIKey: GOYOLHWWQMGLGG-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ mobilization measured by fluo-4-AM based calcium fluorescence assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 386.38, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1cc2ccccc2c(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)n1
InChIKey: GSKQCADKMBMWTN-ZSHCYNCHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 309.41, ALogP 2.36, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc21
InChIKey: HKKUYICHOOHPHK-IMRBUKKESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [3-125l-Tyr]-somatostatin-(1 -14) from human recombinant somatostatin 4 receptor expressed in CHO cell membranes incubated for 180 mins
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 298.39, ALogP 1.39, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): CC(C)(NC(=O)[C@H]1[C@@H]2CNC[C@@H]21)c1noc2c(F)cccc12
InChIKey: WAEYURGKDVTCPM-IAZYJMLFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human somatostatin 4 receptor expressed in H4 cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 60 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 303.34, ALogP 1.78, HBA 4, HBD 2, PSA 67.16, QED 0.91
Compound (SMILES): Cc1nc(C(C)(C)NC(=O)[C@H]2[C@@H]3CNC[C@@H]32)c2ccccc2n1
InChIKey: LQCKJXUIGFQXBA-NHAGDIPZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human somatostatin 4 receptor expressed in H4 cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 60 mins by time-resolved fluorescence assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 310.4, ALogP 1.75, HBA 4, HBD 2, PSA 66.91, QED 0.91
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@](O)(CC)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: XPOMWHAEDKURHV-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 366.5, ALogP 4.43, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): C=C[C@@]1(O)C[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C[C@@]1(O)c1ccccc1
InChIKey: KKYYWFSCEGWMIP-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 364.49, ALogP 4.2, HBA 3, HBD 3, PSA 60.69, QED 0.72
Compound (SMILES): CC[C@@]12C[C@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: VWFKACUYWYZVSW-YJSIEXFISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.47, ALogP 4.04, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccc(C)cc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: JSEFCPKOHDEAAB-OTUUDDROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 366.5, ALogP 4.34, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(O)ccc12
InChIKey: FFQOXLXOLKJRFG-XUFNMVPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3cccnc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: KDUBEHWLJHNXHQ-XUFNMVPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccncc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: QFASAOKHBCPVQE-BRKWEVRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
InChIKey: JJKRJVYCNAXILF-LMFCIFFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 359.49, ALogP 3.49, HBA 5, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(CC)C[C@H]1CCc1cc(O)ccc12
InChIKey: ONEZONATCLFMDO-AXUOBQJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.43, ALogP 3.29, HBA 3, HBD 3, PSA 60.69, QED 0.79
Compound (SMILES): CCC[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: ILTWJEHUPGGRJY-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.46, ALogP 3.68, HBA 3, HBD 3, PSA 60.69, QED 0.8
Compound (SMILES): C=CC[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: LICOXDHXTVWUKR-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 316.44, ALogP 3.45, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): C=C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: WWOOXNVZXULGBI-AXUOBQJMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): C/C=C/[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: JMEHAGWFVONUHH-IPKWIYIUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 316.44, ALogP 3.45, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@]1(C)O
InChIKey: OHSVDENSKJRCTF-XLNTUCKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.43, ALogP 2.9, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(=O)c1cc(O)ccc12
InChIKey: WJONSVSPXOEVBZ-HKDUHGGJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.46, ALogP 3.68, HBA 4, HBD 3, PSA 77.76, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(O)c1cc(O)ccc12
InChIKey: TVWNDZCYNFGPAB-LHYCHRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.47, ALogP 3.53, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=Cc1cc(O)ccc12
InChIKey: IRIIUDZNMALVTI-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.46, ALogP 4.12, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12
InChIKey: SYEXEROQLLTYNG-RKNIQEAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 364.49, ALogP 4.51, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(=O)c1cc(OC(=O)c3ccccc3)ccc12
InChIKey: WVIFMGUBKMMSRJ-TXDQJMHASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.57, ALogP 5.19, HBA 5, HBD 2, PSA 83.83, QED 0.41
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human SW1353 cells assessed as repression of IL-1-induced MMP-13 production after 24 hrs by ELISA
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 498.86, ALogP 5.03, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCOC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DCANVTYBPWSTEA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.45, ALogP 6.31, HBA 6, HBD 0, PSA 71.97, QED 0.31
Compound (SMILES): O=C(O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DNPASMRSCZTSNY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 512.39, ALogP 5.83, HBA 5, HBD 1, PSA 82.97, QED 0.43
Compound (SMILES): CCOC(=O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: FJUDTUNRZFLVMO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 597.5, ALogP 5.42, HBA 7, HBD 1, PSA 101.07, QED 0.31
Compound (SMILES): CCOC(=O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: IIZAIMAUDSHALP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 611.53, ALogP 5.81, HBA 7, HBD 1, PSA 101.07, QED 0.27
Compound (SMILES): CCOC(=O)CN(C)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: RXGLNLGKRTXXRW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 611.53, ALogP 5.76, HBA 7, HBD 0, PSA 92.28, QED 0.27