lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc2c(cc1Cl)C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: JHLGZRSIUIFADK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 332.23, ALogP 5.36, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Clc1cccc2c1C(Nc1nc3ccccc3[nH]1)CCC2
InChIKey: JYVJZLHVBHWWNS-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 297.79, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): O=C1CCc2cc(-c3cncc4ccccc34)ccc2N1
InChIKey: TVVPAZUMRVMIFM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 274.32, ALogP 3.79, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN1C(=O)CCc2cc(-c3cncc4ccccc34)ccc21
InChIKey: OMJFFUVBASUCJA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 288.35, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: BBIRVEDVKRWBOZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 240.33, ALogP 3.43, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): S=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1
InChIKey: AQLMIGZDTMWOIW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 274.78, ALogP 4.09, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): O=C1CSc2cc(-c3cccnc3)ccc2N1
InChIKey: QVFBOIKMDDLOQP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 242.3, ALogP 2.79, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(F)cc2)S1)c1ccc(F)cc1
InChIKey: MIGKHDFDKUOWGG-FAQQKDIKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.4, ALogP 4.16, HBA 3, HBD 1, PSA 41.46, QED 0.91
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CCC(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: KCQNICPFVADGBN-JRTLGTJJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.49, ALogP 3.44, HBA 4, HBD 2, PSA 84.55, QED 0.78
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C3(C(N)=O)CC3)cc2)S1)c1ccc(F)cc1
InChIKey: XZVYHDOKKMKZAQ-JRTLGTJJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.5, ALogP 3.54, HBA 4, HBD 2, PSA 84.55, QED 0.79
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CCO)cc2)S1)c1ccc(F)cc1
InChIKey: QQTAFRHJQHHJSE-SZQRVLIRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.47, ALogP 3.56, HBA 4, HBD 2, PSA 61.69, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3)nn2)CC1
InChIKey: ASVIRPJBVKLRRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.4, ALogP 3.29, HBA 5, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: GFWSBYBQNHQKCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)c3)nn2)CC1
InChIKey: GPAJUPZSYHOYEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(C)c1=O
InChIKey: BAABOJCRZGIFMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.37, ALogP 0.34, HBA 7, HBD 2, PSA 114.16, QED 0.69
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccccc3)n2O)n(CCC)c1=O
InChIKey: NTJBOGQCZMKEIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.38, ALogP 2.69, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(CCC)c1=O
InChIKey: WMMQZUWLDBUPNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.38, ALogP 2.68, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C)cc3)cc2n(CCC)c1=O
InChIKey: IGLCQZYYKLFMKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.41, ALogP 3.29, HBA 4, HBD 1, PSA 59.79, QED 0.78
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(C)cc3)n2O)n(CCC)c1=O
InChIKey: RDEZSVZHKUMXND-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.41, ALogP 3, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(Cl)=C(/C=N/NC(=N)N)CC2
InChIKey: WVFYFBFQAAFKRL-REZTVBANSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 278.74, ALogP 2.06, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC(/C=N/NC(=N)N)=C2Cl
InChIKey: BJMWPRRFAIGLLQ-REZTVBANSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 278.74, ALogP 2.06, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Cc1cc(C)c2c(c1)C(Cl)=C(/C=N/NC(=N)N)CC2
InChIKey: OJWYODOHMLXEBK-CNHKJKLMSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.77, ALogP 2.67, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): CC1CC(/C=N/NC(=N)N)=C(Cl)c2ccccc21
InChIKey: WNEXOQJQUPAFLN-REZTVBANSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.74, ALogP 2.61, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2C1
InChIKey: OYRANEHEWBHSDB-GIDUJCDVSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 234.69, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CCC1
InChIKey: GQGNCDWOCROBBL-CAOOACKPSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.74, ALogP 2.44, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): N=C(N)N/N=C/C1=C(Br)c2ccccc2CC1
InChIKey: DZDKQRKYPDECHO-FRKPEAEDSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 293.17, ALogP 2.21, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): COC1=C(/C=N/NC(=N)N)CCc2ccccc21
InChIKey: HJRUQCVPHRPUOK-LZYBPNLTSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 1.46, HBA 3, HBD 3, PSA 83.49, QED 0.43
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(CO)cc2)S1)c1ccc(F)cc1
InChIKey: WJJRVEFWXPKMQE-HSLMYDHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 358.44, ALogP 3.51, HBA 4, HBD 2, PSA 61.69, QED 0.88
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(CC(C)(C)O)S1)c1ccc(F)cc1
InChIKey: UWEKJVSDSPQIOU-VQVVDHBBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.42, ALogP 3.03, HBA 4, HBD 2, PSA 61.69, QED 0.89
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCC2)S1)c1ccc(F)cc1
InChIKey: ITBTWAJBZMDXOD-MYHCZTBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.41, ALogP 2.78, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C2(O)CCCC2)S1)c1ccc(F)cc1
InChIKey: WWOQHILNLFODCY-CHPOKUKFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 2, PSA 61.69, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccc(F)cc3)nn2)CC1
InChIKey: KSSMUDDDTIMETC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 344.39, ALogP 3.43, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: JMIBSVABGHKOBI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.43, ALogP 3.6, HBA 5, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): COc1ccccc1-n1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: YFCBVJGIYXXZBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.43, ALogP 3.3, HBA 6, HBD 0, PSA 69.48, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: VOFZVGRAKOZVJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.41, ALogP 3, HBA 4, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CC(C)(C)CC(=O)N1CC=C(c2cn(-c3ccccc3F)nn2)CC1
InChIKey: WZEYRRLDGJKLKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.42, ALogP 3.46, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C)cc3)c(O)c2n(CCC)c1=O
InChIKey: BNELMEAZEDYOSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.41, ALogP 2.99, HBA 5, HBD 2, PSA 80.02, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)cc2n(CCC)c1=O
InChIKey: RMSSXSBXRYYMDR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 326.4, ALogP 2.56, HBA 5, HBD 2, PSA 85.81, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(N)cc3)n2O)n(CCC)c1=O
InChIKey: FWQLXYWLYBRNKT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.4, ALogP 2.27, HBA 7, HBD 2, PSA 95.18, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(N)cc3)c(O)c2n(CCC)c1=O
InChIKey: CONRYLOMRLYYJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 342.4, ALogP 2.27, HBA 6, HBD 3, PSA 106.04, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)cc2n(CCC)c1=O
InChIKey: XWRHBZNLOGEVRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.38, ALogP 2.68, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: BBJDKAQNUQEOHQ-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.4, ALogP 6.04, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): N=C(N)N/N=C/C1=C(Oc2ccccc2)c2ccccc2CC1
InChIKey: QBFQCTGYUBNAND-CIAFOILYSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 306.37, ALogP 2.89, HBA 3, HBD 3, PSA 83.49, QED 0.46
Compound (SMILES): N=C(N)N/N=C/C=C(\Cl)c1ccccc1
InChIKey: SKTBDZTXCXMFAZ-WLZNRRLWSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 222.68, ALogP 1.74, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CC(/C=N/NC(=N)N)=C(/Cl)c1ccccc1
InChIKey: VCLKKKYMLVHJES-SRTZDBFQSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 236.71, ALogP 2.13, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): N=C(N)N/N=C/C=C(\Cl)c1cccc2ccccc12
InChIKey: CEYAJPAEDXAJRR-ZOVJZTDSSA-N
Target: Envelope glycoprotein gp70 (SINGLE PROTEIN), Mouse mammary tumor virus (strain GR) (MMTV)
UniProt: P03374
Assay: Inhibition of estradiol-induced coactivator peptide SRC1 binding to estrogen receptor alpha expressed in human HEC1 cells after 24 hrs by luciferase based mammalian two-hybrid assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.74, ALogP 2.89, HBA 2, HBD 3, PSA 74.26, QED 0.46
Compound (SMILES): O=C1Cc2ccc(Br)cc2C(=O)N1O
InChIKey: STSCKBWRFHBKND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.06, ALogP 1.36, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccccn3)nn2)CC1
InChIKey: GTQLSJCVKBHBDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3)nn2)CC1
InChIKey: BZAKDBCUMWDPGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1
InChIKey: YZMQBHNRNAXMLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 2.69, HBA 6, HBD 0, PSA 73.14, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1
InChIKey: RKNNQMRATSYLMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.38, ALogP 2.83, HBA 6, HBD 0, PSA 73.14, QED 0.84
Compound (SMILES): Cc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F
InChIKey: INXYUZGZBZNQGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 359.41, ALogP 3.13, HBA 6, HBD 0, PSA 73.14, QED 0.82
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(O)cc3)n2O)n(CCC)c1=O
InChIKey: ZJZZCFUGJJVKFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 343.38, ALogP 2.39, HBA 7, HBD 2, PSA 89.39, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)c(O)c2n(CCC)c1=O
InChIKey: GIJJQIHNYYXMID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 3, PSA 100.25, QED 0.66
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)cc2n(CCC)c1=O
InChIKey: SERGQABLLZFSEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.41, ALogP 2.99, HBA 5, HBD 1, PSA 69.02, QED 0.75
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccc(OC)cc3)n2O)n(CCC)c1=O
InChIKey: QPSOLTWXZHKGRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.41, ALogP 2.7, HBA 7, HBD 1, PSA 78.39, QED 0.69
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3)c(O)c2n(CCC)c1=O
InChIKey: XSRGCPIJIJNURP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.41, ALogP 2.69, HBA 6, HBD 2, PSA 89.25, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: ICYQFAXGIFGNST-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 574.44, ALogP 6.2, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: YNJNDBAQPYNBTR-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIKey: DOJRXKAOYCDVRA-VXKWHMMOSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 554.02, ALogP 5.86, HBA 4, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): CCCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: SVGRLSICKZQFGO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 292.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: XMBJTDKKHXHJMK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.42, ALogP 2.34, HBA 4, HBD 0, PSA 74.76, QED 0.75
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)cc21
InChIKey: XTJXPXISUPCRAQ-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccc(F)c3)cc21
InChIKey: ZJJKLKRBUCLNMX-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 512.53, ALogP 3.93, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: WILCZVFYGCZRTK-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-WCQYABFASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-DGCLKSJQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VQISRLSMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCN(CCc4ccccc4)[C@@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-WTOYTKOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1c(O)cccc13
InChIKey: CFTBJOBXKMLPAY-ZBINZKHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@H]3C[C@@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-WEYGHZABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-DEOSSOPVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.825 nM (pChEMBL 9.079999923706055)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-HSZRJFAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIKey: MWBWDQVGXJWEDX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.35, ALogP 2.44, HBA 6, HBD 0, PSA 73.14, QED 0.81
Compound (SMILES): Cc1c(C2=CCN(C(=O)OC(C)C)CC2)nnn1-c1cccnc1F
InChIKey: OVURPMRKVYGKGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 345.38, ALogP 2.74, HBA 6, HBD 0, PSA 73.14, QED 0.8
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1F
InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Antagonist activity at mouse mGluR1 expressed in CHO cells assessed as calcium flux by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(C(C)=O)cc3)c(O)c2n(CCC)c1=O
InChIKey: VZTHCZZPPWXYJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.42, ALogP 2.89, HBA 6, HBD 2, PSA 97.09, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(O)c2n(CCC)c1=O
InChIKey: AFHXIAFLVQWNGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 372.38, ALogP 2.59, HBA 7, HBD 2, PSA 123.16, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(CCC)c1=O
InChIKey: SIHIKPJYUGIIGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.48, ALogP 2.09, HBA 7, HBD 2, PSA 114.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(O)c2n(C)c1=O
InChIKey: KUPQOGCWMSZCTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.42, ALogP 1.21, HBA 7, HBD 2, PSA 114.16, QED 0.71
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccco3)c(O)c2n(CCC)c1=O
InChIKey: IEMVGGNVOHLMQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 317.35, ALogP 2.28, HBA 6, HBD 2, PSA 93.16, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: HYXDOLUWKMWHER-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 594.85, ALogP 6.55, HBA 4, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(C(=O)O)cc1
InChIKey: IIABHYNBTSJROG-PMACEKPBSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 574.44, ALogP 6.2, HBA 4, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1Br
InChIKey: IWGNNKVAMHXIPW-ROUUACIJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 622.85, ALogP 6.14, HBA 4, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCCC(O)(c1ccc(Oc2ccccn2)c(OC)c1)c1cnc2ccccc2c1
InChIKey: ZLCJOKMNKKBLEM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human cloned PDE7A1 catalytic domain expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.48, ALogP 5.47, HBA 5, HBD 1, PSA 64.47, QED 0.45
Compound (SMILES): CCCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: AXWMZHBBTHFMRN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 391.51, ALogP 4.85, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): CCCC(=O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: RJIRJDWCWRKNDY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): CCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIKey: FVEBILRIZNMCJN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 377.48, ALogP 4.46, HBA 5, HBD 0, PSA 65.07, QED 0.69
Compound (SMILES): CCCCC(=O)c1ccc(OC2CCOCC2)c(OC)c1
InChIKey: PRVGSBPYCLGAKU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 292.38, ALogP 3.63, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CCCC(=O)c1ccc(OC2CCOC2)c(OC)c1
InChIKey: OKZXIPCCQCIQRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.32, ALogP 2.85, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cc(F)cc(F)c3)cc21
InChIKey: RQGSUKJUZMHSJH-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 530.52, ALogP 4.07, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC3CCOCC3)cc21
InChIKey: DXLDRPULBTVEJQ-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 502.56, ALogP 2.9, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccncn3)cc21
InChIKey: NQUXMPBEDQBYJN-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 496.52, ALogP 2.58, HBA 7, HBD 0, PSA 109.77, QED 0.46
Compound (SMILES): C#CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)ccc21
InChIKey: SJZKQKNCZPWFBN-HNNXBMFYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.46, ALogP 2.36, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)[C@@H]1CCCN(CCN3CCN(c4ccccc4)CC3)[C@H]1CC2
InChIKey: KNPPDPMAXUBRQJ-ZCYQVOJMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
InChIKey: DUXQKCCELUKXOE-CBBZIXHGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using DABCYLKTSAVLQSGFRKME-EDANS as substrate preincubated for 1 hr followed by substrate addition and measured after 16 hrs by FRET assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 622.58, ALogP -0.79, HBA 15, HBD 7, PSA 227.2, QED 0.16
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccoc1)n2CCC(N)=O
InChIKey: IRMXYUDLJRENSZ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IRK
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 431.45, ALogP 3.03, HBA 6, HBD 2, PSA 123.46, QED 0.47
Compound (SMILES): CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: VRASPPLZZRUGFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.53, ALogP 3.7, HBA 6, HBD 2, PSA 134.11, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: UPBLLWLBMPEKKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.5, ALogP 3.31, HBA 6, HBD 2, PSA 134.11, QED 0.43
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CNC(=O)OCc1ccccc1
InChIKey: YCZKAWAKROIWGC-AWCRTANDSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGL-alpha-mediated sn-1-[14C]oleoyl-2-arachidonoyl-glycerol hydrolysis to 2-AG overexpressed in african green monkey COS7 cell membrane by scintillation counting
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 545.76, ALogP 7.65, HBA 6, HBD 1, PSA 90.93, QED 0.09
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](C)NC=O
InChIKey: XDDBYWHHMMLVGR-ZJZGAYNASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)CCNC=O
InChIKey: ONLDPEQPGSFLOQ-HJOGWXRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.66, ALogP 5.86, HBA 5, HBD 1, PSA 81.7, QED 0.13
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC=O)C(C)C
InChIKey: BKBOLZATQOJKKM-CQJMVLFOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 481.72, ALogP 6.49, HBA 5, HBD 1, PSA 81.7, QED 0.11
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(O)c1
InChIKey: XKHYENLXUFEHRD-YBEGLDIGSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 463.38, ALogP 4.38, HBA 5, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1O
InChIKey: OWGXOPXDUDSDEQ-WJDWOHSUSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of ATPase activity in human recombinant DDX3 expressed in Escherichia coli by luciferase-based luminescence assay in presence of ATP
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.38, ALogP 4.38, HBA 5, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl
InChIKey: HORQTONVLZMNKK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68