lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cccnc2)cn1
InChIKey: YIGMADWICHWLTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-mediated nicotine oxidase activity using [3H]-nicotine in presence of NADPH-generating system incubated for 20 mins by TLC/radiometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: PUSDBRIZNFZIFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1a expressed in CHO cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 421.55, ALogP 2.03, HBA 9, HBD 1, PSA 93.81, QED 0.74
Compound (SMILES): Cc1nccn1-c1cccnc1
InChIKey: MNHXJOCWNHZKLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1
InChIKey: WUWGFTGOXMGELJ-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): O=Cc1ccc(-c2cccnc2)s1
InChIKey: DIQWXENHCURRML-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 189.24, ALogP 2.62, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCOCC4)cc3Cl)cc2O1
InChIKey: OZGIFXUDSUMYLU-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.98, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: AZKBPBNCLYXTHL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 4.797 nM (pChEMBL 8.319999694824219)
Descriptors: MW 486.83, ALogP 7.34, HBA 3, HBD 0, PSA 37.61, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: WDWPULBPXBZDDC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1a expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 445.48, ALogP 2.31, HBA 9, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CC(=O)c1ccc(-c2cccnc2)s1
InChIKey: YOYYBAFJQXCJDK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 98200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 203.27, ALogP 3.01, HBA 3, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)O
InChIKey: KFUIXDNQSMKKJQ-ZLFMSJRASA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35347
Assay: In vitro effective concentration for mouse corticotropin releasing factor 1 receptor
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 4600.37
Compound (SMILES): NCc1ccc(-c2cccnc2)s1
InChIKey: JHLIGYPHPBLDDL-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 190.27, ALogP 2.27, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1
InChIKey: CKCZUAVVHJHNJY-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.51, ALogP 5.22, HBA 5, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): NCc1ccc(-c2cccnc2)o1
InChIKey: LENAVORGWBTPJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory concentration against human cytochrome P-450 2C9
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 174.2, ALogP 1.8, HBA 3, HBD 1, PSA 52.05, QED 0.75
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: OJBLURRCZFZDIO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 466.84, ALogP 6.93, HBA 3, HBD 0, PSA 37.61, QED 0.34
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cccn12
InChIKey: FHIPKYFSLFDLBD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 22.59 nM (pChEMBL 7.650000095367432)
Descriptors: MW 432.4, ALogP 6.28, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn23)C1
InChIKey: RRWKQWNTMGJLLA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.36, ALogP 4.65, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CC(C(=O)N(C)Cc1ccccc1)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: LVIGBEQRSIXYGL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 11561.12 nM (pChEMBL 4.940000057220459)
Descriptors: MW 472.8, ALogP 6.72, HBA 3, HBD 0, PSA 37.61, QED 0.32
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: BOBCQLFUKNPOFG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 2606.15 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.95, ALogP 8.49, HBA 3, HBD 0, PSA 37.61, QED 0.21
Compound (SMILES): NCC#Cc1cccnc1
InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cc2c(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cn23)C1
InChIKey: BGLJZGMDUTWQNZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 2529.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.81, ALogP 5.31, HBA 5, HBD 0, PSA 63.91, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: HKBISMPXKXOUHD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.4, ALogP 6.28, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: DMYKDDKHSWCLSJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 3.304 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.76, ALogP 5.76, HBA 3, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 204.3, ALogP 2.53, HBA 3, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): c1cncc(-c2cccs2)c1
InChIKey: ZHBLIWDUZHFSJW-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2nccs2)c1
InChIKey: WPCSNGBKVXKBPU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 162.22, ALogP 2.21, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1ccsc1-c1cccnc1
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: GQCXMBKAWBPHMG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 48.75 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.5, ALogP 7.84, HBA 3, HBD 0, PSA 37.61, QED 0.23
Compound (SMILES): CNc1ccc(-c2cccnc2)s1
InChIKey: OUEHWWLIEPNPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.27, ALogP 2.85, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: DBLXVLNIJVMTAP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 2.301 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.31, ALogP 5.11, HBA 3, HBD 0, PSA 37.61, QED 0.59
Compound (SMILES): Cc1ccsc1-c1ccc(F)nc1
InChIKey: RYGQGRAICBWYPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CNCc1ccc(-c2cccnc2)o1
InChIKey: MDGMPFRIYUFRRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 188.23, ALogP 2.06, HBA 3, HBD 1, PSA 38.06, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cccnc2)s1
InChIKey: JWRCUDVXZUHOJA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 218.32, ALogP 2.87, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CN(C)Cc1ccc(-c2cccnc2)o1
InChIKey: PJHSLLRNPASXIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.26, ALogP 2.4, HBA 3, HBD 0, PSA 29.27, QED 0.76
Compound (SMILES): Cn1cnc(-c2cccnc2)c1
InChIKey: IMFKJIBLFGZFSW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: FGJLXSQONBXXOQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 4.603 nM (pChEMBL 8.34000015258789)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: PNYNMZGBFYRYDR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 69.66 nM (pChEMBL 7.159999847412109)
Descriptors: MW 531.83, ALogP 6.85, HBA 5, HBD 0, PSA 80.75, QED 0.18
Compound (SMILES): CCCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: YCVAXNAZPCCBEH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 289.73 nM (pChEMBL 6.539999961853027)
Descriptors: MW 410.73, ALogP 5.42, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: PJHBYEKCWVZKAI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.98, ALogP 6.4, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3sccc32)CC1
InChIKey: ACRDOIMNOGBPSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.46, ALogP 3.22, HBA 5, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)Nc1ccccc1
InChIKey: WDMAUWGACDRLFF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 25.18 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.72, ALogP 6.14, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: COHJPHMQYOPHPC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 1054.39 nM (pChEMBL 5.980000019073486)
Descriptors: MW 436.77, ALogP 5.95, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cn3cccc32)CC1
InChIKey: KCYDZGZXAVPYDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat dopamine D2 receptor
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.39, ALogP 2.6, HBA 3, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3C(=O)C4=C(O)OC(c5cccnc5)C=C4OC3(C)C(OC(C)=O)=CC12
InChIKey: OTULVINLEZVILJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 581.62, ALogP 4.16, HBA 11, HBD 1, PSA 147.55, QED 0.39
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCc2ccccc2C1
InChIKey: SRFABXYYYLFIHZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 164.15 nM (pChEMBL 6.789999961853027)
Descriptors: MW 436.34, ALogP 5.44, HBA 3, HBD 0, PSA 37.61, QED 0.43
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2cccc(-c3ccccc3Cl)c2cn1
InChIKey: GXIFSPGRAJNGQG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cn3cccc32)CC1
InChIKey: DZDAGFDMUXEPPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.83, ALogP 3.25, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: ZEORBFDFWHOXJP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 5.598 nM (pChEMBL 8.25)
Descriptors: MW 434.75, ALogP 5.7, HBA 3, HBD 0, PSA 37.61, QED 0.45
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: AMAZBTQKHYNHBZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 1306.17 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.33, ALogP 5.3, HBA 3, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)c1ccccc1
InChIKey: HVTDZMXLBOBLOO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 11.59 nM (pChEMBL 7.940000057220459)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): Cc1ccc2n1Cc1ccccc1C=C2N1CCN(C)CC1
InChIKey: KCHOGJMXHYZZSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cells
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.41, ALogP 2.9, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: GWDKUYCSDMPODZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 843.33 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.72, ALogP 5.13, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IUIFYOGCQGXNRF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 89.74 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.41, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FBQNFDCPJWAUEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 5058.25 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.35, ALogP 4.95, HBA 4, HBD 0, PSA 50.5, QED 0.43
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: GCHVEEZKDIOEEW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 1455.46 nM (pChEMBL 5.840000152587891)
Descriptors: MW 388.3, ALogP 4.86, HBA 3, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: CTQFEYSDQWQZTD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 2679.17 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.81, ALogP 6.71, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FQQRTVYYQOEBJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 500.86, ALogP 7.33, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HGYZAKWTGAZJRR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 5081.59 nM (pChEMBL 5.289999961853027)
Descriptors: MW 473.79, ALogP 5.6, HBA 4, HBD 0, PSA 50.5, QED 0.37
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: KKRWEGYWRZERQV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 92.04 nM (pChEMBL 7.039999961853027)
Descriptors: MW 422.74, ALogP 5.52, HBA 3, HBD 0, PSA 37.61, QED 0.56
Compound (SMILES): CC(C(=O)N(C)C1CCCCC1)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IBUHYYTYSFPSRA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 3069.02 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.82, ALogP 6.86, HBA 3, HBD 0, PSA 37.61, QED 0.42
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)Nc1ccncc1
InChIKey: SJUUKGPYHJADMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat ovary
Measurement: IC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.26, ALogP 4.88, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: NNWLSOVCEDUQTQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.89, ALogP 4.75, HBA 5, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIKey: KFVUSZPWUZBAPF-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CC4)cc3Cl)cc2O1
InChIKey: NBIVGOULTSIQTF-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 446.93, ALogP 5.15, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: LTESPEAYFMUEAV-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.02, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C)c2)CC1
InChIKey: DTNYAHQRGGTLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity against rat 5-HT7R expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.49, ALogP 4.12, HBA 4, HBD 0, PSA 20.64, QED 0.68
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1
InChIKey: OOZNMURDAKWFQS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.96, ALogP 6.01, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CC(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: KXKPPFSIZKPQQS-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.92, ALogP 5.48, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: IJNGGLKJGNXSIF-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.92, ALogP 5.14, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CCC4)cc3Cl)cc2O1
InChIKey: WHNJVGMJNZSPJJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.95, ALogP 5.54, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: LSWSHDRNBQEKKN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.94, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: CAQVFQUZLBQYOV-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.97, ALogP 6.04, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: NYYTUEOWARPYTL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: XQAIQBLJGQZECG-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BYXMVCRHLWBFFG-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.27, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCNCC3)c3ccc(Cl)cc32)cc1
InChIKey: UYTCFMWLVJVLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells using [3H]5-HT
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.91, ALogP 3.58, HBA 5, HBD 2, PSA 77.12, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: FXJNMAADTCUZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells using [3H]5-HT
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.47, ALogP 2.85, HBA 6, HBD 2, PSA 86.35, QED 0.68
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1
InChIKey: IHLBRRGBRGXQCC-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.04, ALogP 7.04, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: WTIUDROYDYCRCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned Dopamine receptor D4 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.88, ALogP 3.91, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LEOQRHVIGGSPFU-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for androgen receptor in human MDA-453 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WIXPGFSAQJCJED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned Dopamine receptor D4 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccccc32)cc1
InChIKey: VGOOFUGEHCADCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably expressed in CHO cells using [3H]5-HT
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 353.45, ALogP 2.84, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(O)c2ncccc12
InChIKey: YCOJBJWTQPSPNW-PDPWUNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 306.32, ALogP 2.25, HBA 4, HBD 1, PSA 70.5, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOAZPUWLTLFVEI-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.27, ALogP 4.04, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: XTHHGKZVXMNJNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: YBLZXUZBJJSUKZ-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CCCC(Oc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIKey: UNNWWBCMUJHNAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.55, ALogP 6.77, HBA 6, HBD 1, PSA 86.99, QED 0.23
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: PKGRGIOXIVSKAR-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 291.35, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIKey: KQEVIRDFQKXDCH-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.27, ALogP 1.91, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2cccnc2c1
InChIKey: OCPHXKBVXMHLTL-AACMRGSTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: IWEYLRTVUSIJEN-KZNFOHLHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 289.33, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1
InChIKey: NYINCMQJDVVGCO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.71, ALogP 2.79, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3C4C=CC(C4)[C@@H]3C2=O)cc1C
InChIKey: UUYUSNTYGICKSX-VWSDQGQDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of T877A androgen receptor of human prostate cancer cells in reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 267.33, ALogP 2.61, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1
InChIKey: FIHJPLGXFTWHLZ-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.92, ALogP 6.29, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O
InChIKey: GEZSSSVQIGDDMR-XJDOXCRVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 527.6, ALogP 2.56, HBA 10, HBD 3, PSA 156.42, QED 0.28
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O
InChIKey: RJPLOWNWNWVHLW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: ZFUKMGBZRXETJQ-KKFHFHRHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.66, ALogP 0.2, HBA 13, HBD 4, PSA 193.81, QED 0.24
Compound (SMILES): CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O
InChIKey: XWTJWAAMOCNKHH-ACRUOGEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.64, ALogP 1.18, HBA 9, HBD 5, PSA 200.97, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O
InChIKey: QLHDEYZCVHOGEF-OYKVQYDMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 513.58, ALogP 2.26, HBA 10, HBD 3, PSA 156.42, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O
InChIKey: XIMSCIZHMWOJHC-CFMCSPIPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.51, ALogP -0.86, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against human Kv11.1 ERG potassium channel
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(C(=O)NCCN3CCOCC3)c2)cc1
InChIKey: VWGKXDUPRHRCAO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 346.45, ALogP 2.49, HBA 5, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human PPARalpha in COS-1 cell Gal4 assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: VQEYGNWUFJMZPZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibitory concentration against human Protein kinase B, Akt2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZUSSMNOENOGGGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase activity in human whole blood assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 562.66, ALogP 5.04, HBA 5, HBD 2, PSA 82.27, QED 0.15
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIKey: BTAFTKGHXXQLHC-ORFBVSJDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 580.66, ALogP 2.91, HBA 10, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O
InChIKey: JPCVJWQLKRHLRX-HMTLIYDFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 590.66, ALogP 3.32, HBA 11, HBD 3, PSA 169.31, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2nc(C)cc2C)c1=O
InChIKey: VIKAKOARTUQKPC-HMTLIYDFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 554.67, ALogP 2.58, HBA 10, HBD 3, PSA 148.21, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: INTJRTIYLCEHRJ-JBJJAQNESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 525.57, ALogP 1.38, HBA 11, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): CCOCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: IYUHLZOWOKCWMK-MYJWUSKBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.56, ALogP -0.5, HBA 13, HBD 4, PSA 193.81, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O
InChIKey: GCDOZFZRBUNMDE-OYKVQYDMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.61, ALogP 1.36, HBA 11, HBD 3, PSA 161.1, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
InChIKey: DONUNLOVYIQJNS-XJDOXCRVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.66, ALogP 3.33, HBA 9, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ZXYUJUZVJDHMDR-MYJWUSKBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 504.55, ALogP -0.33, HBA 12, HBD 4, PSA 184.58, QED 0.26