lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: AJJVWIGUUYROJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): c1ccc(-n2cnc3cc4c(cc32)C2CNCC4C2)cc1
InChIKey: NHGOODNSLHNEAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 275.36, ALogP 3.2, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): Cc1nc2cc3c(cc2[nH]1)C1CNCC3C1
InChIKey: NNQXNMIUYWOMIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 213.28, ALogP 2.05, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)C1CNCC2C1
InChIKey: KDZPPWGNKAHPOD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 193.68, ALogP 2.51, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1nc2cc3c(cc2n1C)C1CNCC3C1
InChIKey: SOBKRFVVZYOGEO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 227.31, ALogP 2.06, HBA 3, HBD 1, PSA 29.85, QED 0.75
Compound (SMILES): CCCn1c(C)nc2cc3c(cc21)C1CNCC3C1
InChIKey: SPWVDDOSSYRJLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 255.36, ALogP 2.93, HBA 3, HBD 1, PSA 29.85, QED 0.89
Compound (SMILES): Cc1nc2cc3c(cc2n1CC(C)C)C1CNCC3C1
InChIKey: NNEPQECWOJJCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 269.39, ALogP 3.17, HBA 3, HBD 1, PSA 29.85, QED 0.91
Compound (SMILES): Clc1cc2c(cc1Cl)C1CNCC2C1
InChIKey: GEHALLNGWXVLBW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 228.12, ALogP 3.17, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Nc1ccc2c(c1)C1CNCC2C1
InChIKey: HXWNIHVLKOKITO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 174.25, ALogP 1.44, HBA 2, HBD 2, PSA 38.05, QED 0.58
Compound (SMILES): Cc1nc2cc3c(cc2n1CC(C)(C)C)C1CNCC3C1
InChIKey: ZMRZCVHPEQNWCW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 283.42, ALogP 3.56, HBA 3, HBD 1, PSA 29.85, QED 0.87
Compound (SMILES): Cc1nc2cc3c(cc2n1-c1ccccc1)C1CNCC3C1
InChIKey: WYLOSHCAPDNUFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 289.38, ALogP 3.51, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): c1ccc(-c2nc3cc4c(cc3[nH]2)C2CNCC4C2)cc1
InChIKey: JKVFQDUYAGADGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.36, ALogP 3.4, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C1CNCC2C1
InChIKey: BYKPIBZUEKZONO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 216.28, ALogP 1.82, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1CNCC2C1)N1CC1
InChIKey: OVRHNZFXULSZGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 264.35, ALogP 0.87, HBA 3, HBD 1, PSA 49.18, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C1CNCC2C1)N1CCCC1
InChIKey: ZAJOQFQUHOWCFD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 292.4, ALogP 1.65, HBA 3, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): c1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: UHNFCUJGZZMJNI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 200.24, ALogP 2, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): CC(=O)c1ccc2c(c1)C1CNCC2C1
InChIKey: ASEWWVGXMJQYTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 201.27, ALogP 2.06, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LZJKYCFNHCYHCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 1, PSA 35.82, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)C1CNCC2C1
InChIKey: OIDZIVZCMGAXHN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 175.23, ALogP 1.57, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): Fc1ccc2c(c1)C1CNCC2C1
InChIKey: HXLVTGLHDULKSB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 177.22, ALogP 2, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: CCBADWLDEJFAMG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 214.27, ALogP 2.31, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): CCc1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: WJCOITLYDIUVCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 228.29, ALogP 2.56, HBA 3, HBD 1, PSA 38.06, QED 0.81
Compound (SMILES): Fc1cc2c(cc1F)C1CNCC2C1
InChIKey: KMIROODCYQMZLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 195.21, ALogP 2.14, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)C1CNCC2C1
InChIKey: LPKHNHHBGJUJHL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 173.26, ALogP 2.17, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C1CNCC2C1
InChIKey: RNOBTWYQAWEZHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(C)c1nc2cc3c(cc2o1)C1CNCC3C1
InChIKey: JHFTWXCZLKAESI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 242.32, ALogP 3.13, HBA 3, HBD 1, PSA 38.06, QED 0.83
Compound (SMILES): c1ccc(Cc2nc3cc4c(cc3o2)C2CNCC4C2)cc1
InChIKey: GJGPBQPYTQJXLG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.37, ALogP 3.59, HBA 3, HBD 1, PSA 38.06, QED 0.78
Compound (SMILES): Cc1nc2cc3c(cc2s1)C1CNCC3C1
InChIKey: HPWMUPCSPGRYGY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 230.34, ALogP 2.78, HBA 3, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): c1c[nH]c(-c2ccc3c(c2)C2CNCC3C2)c1
InChIKey: IVLQQMFRRZESBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 224.31, ALogP 2.86, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): c1cc(-c2ccc3c(c2)C2CNCC3C2)c[nH]1
InChIKey: AZTFASAELTYTNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.31, ALogP 2.86, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): FC(F)(F)c1cccc2c1C1CNCC2C1
InChIKey: YLTIOICAHCAKID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Fc1cccc2c1C1CNCC2C1
InChIKey: MQWQCNHPYKVXNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 177.22, ALogP 2, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1noc2cc3c(cc12)C1CNCC3C1
InChIKey: KGPHVDWVHJLNAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 214.27, ALogP 2.31, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): c1cc2cc3c(cc2cn1)C1CNCC3C1
InChIKey: BLDJOJAEPAFBIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]-nicotine
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 210.28, ALogP 2.41, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Oc1cccc2c1C1CNCC2C1
InChIKey: ANRLNJBNAWGUKQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 175.23, ALogP 1.57, HBA 2, HBD 2, PSA 32.26, QED 0.63
Compound (SMILES): c1ccc(-c2cccc3c2C2CNCC3C2)cc1
InChIKey: WXTSGZNDVZORJW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity for human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]nicotine
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.33, ALogP 3.53, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1cnnc(-c2ccccc2)c1
InChIKey: ARJNDUZQSPLLTL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cc(-c3cccc(-n4cnnc4)c3)cnn2)cc1
InChIKey: ALSMBMGEQNFGHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 299.34, ALogP 3.39, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3F)c2)c1
InChIKey: HNKGGOINWLAPIU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COC(=O)c1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: UCRLHHOMEJDACY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3cccc(F)c3)c2)c1
InChIKey: KVQODEJTLJVMEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3)c2)c1
InChIKey: JVBQCYDCVICGTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)cc3F)c2)c1
InChIKey: ILJURMUTUMKSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccc(F)c(F)c3)c2)c1
InChIKey: BKJDICAMUYQJHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 293.28, ALogP 3.96, HBA 3, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): COc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QWAJTMZOUBZYBE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 265.11, ALogP 2.91, HBA 3, HBD 0, PSA 35.01, QED 0.84
Compound (SMILES): CCOc1cc(-c2cccc(Br)c2)cnn1
InChIKey: XNNXOBKNOQSNCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 279.14, ALogP 3.3, HBA 3, HBD 0, PSA 35.01, QED 0.86
Compound (SMILES): CC(C)Oc1cc(-c2cccc(Br)c2)cnn1
InChIKey: QSBFNERLQPXCDQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.16, ALogP 3.69, HBA 3, HBD 0, PSA 35.01, QED 0.87
Compound (SMILES): Brc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SVOFTAUVVZYYNS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.21, ALogP 4.49, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(OCc3ccccc3)c2)c1
InChIKey: SQFHCJNYGPVTHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.32, ALogP 3.59, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): CCOc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: SRSOXFDMBKXWTF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 0, PSA 58.8, QED 0.8
Compound (SMILES): CNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: RHPSRJBQHFLHNQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 264.13, ALogP 2.95, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CN(C)c1cc(-c2cccc(Br)c2)cnn1
InChIKey: JMXJXXYVELWEHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 278.15, ALogP 2.97, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCNc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UOYBEURVYWDNBS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 278.15, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CC(C)Nc1cc(-c2cccc(Br)c2)cnn1
InChIKey: UMNMVUGGTKAKKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 292.18, ALogP 3.73, HBA 3, HBD 1, PSA 37.81, QED 0.94
Compound (SMILES): CCNc1cc(-c2cccc(C#N)c2)cnn1
InChIKey: FMLVTOVZPUQQCF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 224.27, ALogP 2.45, HBA 4, HBD 1, PSA 61.6, QED 0.87
Compound (SMILES): Brc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: HDLNHNIGZWGTPR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 340.22, ALogP 4.52, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2cnnc(NCc3ccccc3)c2)c1
InChIKey: YACVJANLLKEODL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccccc3)cnn2)c1
InChIKey: DDCOGKLVSJLMTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1
InChIKey: KDDSLUYCOZXRQI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.42, ALogP 2.7, HBA 8, HBD 5, PSA 163.14, QED 0.28
Compound (SMILES): COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(N(C)C)c2)c(F)c(C)c1F
InChIKey: JOOULGROZZINRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.44, ALogP 4.61, HBA 6, HBD 2, PSA 93.69, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: INIAMHAOELUABG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.41, ALogP 4.31, HBA 6, HBD 3, PSA 104.69, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: JENACQRKAHXTRB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.44, ALogP 3.82, HBA 6, HBD 3, PSA 127.55, QED 0.3
Compound (SMILES): O=c1c(C(c2ccc3c(c2)Cc2ccccc2-3)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: BVPLYGRRAAHKCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.51, ALogP 6.06, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): O=c1c(C(c2ccc(-c3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OIPHMWHPPCNNHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.5, ALogP 6.16, HBA 6, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: KZAAXTLIKDJJPX-LCZJOSPCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.64, ALogP 3.91, HBA 6, HBD 1, PSA 93.14, QED 0.42
Compound (SMILES): O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LMAFSGDNHVBIHU-XUIWWLCJSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 664.4, ALogP 3.68, HBA 10, HBD 6, PSA 163.84, QED 0.06
Compound (SMILES): O=c1c(C(c2ccc(/C=C/c3ccccc3)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: SACMWROIDHEHKM-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 546.53, ALogP 6.07, HBA 8, HBD 4, PSA 141.34, QED 0.19
Compound (SMILES): N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1
InChIKey: ZVDSLRVMLRQJHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.43, ALogP 2.72, HBA 8, HBD 6, PSA 176.8, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)NC)N(Cc4ccc(O)c(OC)c4)C(=O)O3)[C@H]21
InChIKey: XGCZRGJUCNQVCO-XFAJEYMZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HUT78 cell adhesion to immobilized ICAM-1 protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 596.77, ALogP 5.76, HBA 7, HBD 2, PSA 114.4, QED 0.31
Compound (SMILES): CC1(C)CN=C(c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)N1
InChIKey: DKSXNOFSIREOJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 461.48, ALogP 3.48, HBA 8, HBD 5, PSA 163.14, QED 0.26
Compound (SMILES): NCC1NCC(O)C1O
InChIKey: PTUICKYMXFZVGV-UHFFFAOYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Jack bean
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 132.16, ALogP -2.36, HBA 4, HBD 4, PSA 78.51, QED 0.32
Compound (SMILES): CCCCCCCC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: JEMREIODGRRMCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.52, ALogP 3.44, HBA 5, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): C/C=C/CC(=O)NCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: ZGEWWADWDDABCX-NSCUHMNNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 2.04, HBA 5, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1
InChIKey: AWLKYQIQLOMSCA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 459.46, ALogP 4.06, HBA 8, HBD 4, PSA 156.57, QED 0.24
Compound (SMILES): O=C(NCCSSc1ccc(F)cc1)/C(Cc1ccc(O)c(Cl)c1)=N\O
InChIKey: DYZMKMLDLFFSEO-QNGOZBTKSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 414.91, ALogP 4.11, HBA 6, HBD 3, PSA 81.92, QED 0.2
Compound (SMILES): COc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)cc(C(=N)N)c1
InChIKey: CVHZIWUEEAYBQL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): C/C=C\C(OC)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: HCTSJZLTDARNDB-AMMFQFKASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 471.59, ALogP 3.44, HBA 6, HBD 1, PSA 93.14, QED 0.35
Compound (SMILES): COC[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: FCQVZVMCHYHSSI-HMSHQKHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.53, ALogP 2.49, HBA 6, HBD 1, PSA 93.14, QED 0.53
Compound (SMILES): COC(C=C(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: WVSONRJSLQFEDB-LCZJOSPCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 485.62, ALogP 3.83, HBA 6, HBD 1, PSA 93.14, QED 0.34
Compound (SMILES): CN(C)C(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: FQLWDWHCKHGESF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 301.35, ALogP 1, HBA 6, HBD 1, PSA 102.59, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: QCJDAWQKVVBUEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.39, ALogP 2.26, HBA 7, HBD 1, PSA 108.58, QED 0.67
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)O)c2)c1F
InChIKey: JEIYIHYIBHWWHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(N)=O)c2)c1F
InChIKey: SQMDPBNOJWCMCP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.37, ALogP 3.64, HBA 5, HBD 3, PSA 124.31, QED 0.43
Compound (SMILES): COc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: IOHKPLHIERUXSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.44, ALogP 4.61, HBA 6, HBD 2, PSA 93.69, QED 0.42
Compound (SMILES): Cc1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: WYQAYIFHHPIPKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.44, ALogP 4.91, HBA 5, HBD 2, PSA 84.46, QED 0.44
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: XYRYJJLUWUCLDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.42, ALogP 4.3, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): CN1CCN=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: RFXKVRQVMAZJNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 447.45, ALogP 3.05, HBA 8, HBD 4, PSA 154.35, QED 0.32
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N=[N+]=[N-])c(I)c1
InChIKey: RBKOVSVWZBUZBV-FKRPALPOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards CCK-B receptor in mouse cerebral cortex membrane using [125I]bolton assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 724.6, ALogP 6.77, HBA 5, HBD 4, PSA 169.28, QED 0.07
Compound (SMILES): O=C(O)c1ccc(B(O)O)cc1
InChIKey: SIAVMDKGVRXFAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli AmpC beta-lactamase.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 165.94
Compound (SMILES): COC1=C(Br)C[C@]2(C=C1Br)CC(C(=O)NCCc1c[nH]c(N)n1)=NO2
InChIKey: FYZFUQPRESFRGX-OAHLLOKOSA-N
Target: Mycothiol S-conjugate amidase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN1
Assay: Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 475.14, ALogP 2.1, HBA 6, HBD 3, PSA 114.62, QED 0.6
Compound (SMILES): COC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: FFXNCMCGFGZVNQ-SBUSRZHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory activity of compound against FK506 binding protein 12 was determined
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.56, ALogP 2.88, HBA 6, HBD 1, PSA 93.14, QED 0.51
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Radioligand binding assay for [3H]-PIA affinity towards Adenosine A1 receptor of rat cerebral cortical membrane
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12
InChIKey: RIUJMAVYUMOPIM-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membrane preparations using [3H]CGS-21680 at 10 uM
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.45, ALogP 4.91, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)cc1
InChIKey: ISDVLXGUCZEBAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Activity to inhibit HIV-1 Reverse transcriptase activity in WT IIIB
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.81, ALogP 3.06, HBA 3, HBD 2, PSA 93.02, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: CUTZXEYKAIJABC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.41, ALogP 4.71, HBA 6, HBD 2, PSA 107.52, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F
InChIKey: OUEPAPJLNZFRJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.48, ALogP 4.78, HBA 7, HBD 2, PSA 110.76, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 244.22, ALogP 2.75, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): Cc1c(F)c(Oc2ccccc2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: SZLVLFLVQNHHRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.34, ALogP 4.54, HBA 4, HBD 2, PSA 81.22, QED 0.52
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: SGVXAJHILQGFLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human Carbonic Anhydrase II
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.36, ALogP 2.5, HBA 8, HBD 1, PSA 117.81, QED 0.75
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(Cl)c(N(C)C)c2)c1F
InChIKey: FSAVSWNPMVQPTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human coagulation factor Xa (fXa)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.86, ALogP 5.26, HBA 5, HBD 2, PSA 84.46, QED 0.41
Compound (SMILES): CC(CNCCOc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1
InChIKey: WNJQYWRTNXZZRC-OUKQBFOZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.5, ALogP 5.63, HBA 2, HBD 1, PSA 21.26, QED 0.4