lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1Cl
InChIKey: PWRBPHUOIIYBHI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 381.9, ALogP 5.65, HBA 3, HBD 0, PSA 33.45, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(=O)C4CC4)c3)ccc2o1
InChIKey: BQTMIBGMCRVQPU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1
InChIKey: ZXYGRUFRRCHPAK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): CN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1
InChIKey: NZIYXDPUJYAIRB-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 = 1.268 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.75, ALogP 6.17, HBA 3, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): C[n+]1c[nH]cc1-c1cccnc1
InChIKey: BWYNAQVMYILNCY-UHFFFAOYSA-O
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 160.2, ALogP 0.9, HBA 1, HBD 1, PSA 32.56, QED 0.62
Compound (SMILES): c1cncc(-c2nnn[nH]2)c1
InChIKey: SECHDFHDDVELCV-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.14, ALogP 0.26, HBA 4, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): c1cncc(-n2cnnn2)c1
InChIKey: JQGKKTUHZXGATO-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 >= 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 147.14, ALogP 0.06, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 173.22, ALogP 1.97, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): c1ccc(Cn2cnc(-c3cccnc3)c2)cc1
InChIKey: CWPOROUIZKNJHY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cc1cn(-c2cccnc2)cn1
InChIKey: YIGMADWICHWLTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat thoracic aorta (Alpha-1D adrenoceptor)
Measurement: Kd = 0.871 nM (pChEMBL 9.0600004196167)
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: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): c1cncc(-n2ccnc2)c1
InChIKey: HBSOMQPAIFVKGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 77540 nM (pChEMBL 4.110000133514404)
Descriptors: MW 145.16, ALogP 1.27, HBA 3, HBD 0, PSA 30.71, QED 0.6
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 3.649 nM (pChEMBL 8.4399995803833)
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-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat thoracic aorta (Alpha-1D adrenoceptor)
Measurement: Kd = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.48, ALogP 2.31, HBA 9, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): COc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: RTEFVMHYHYMZPM-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 406.86, ALogP 4.36, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): CC(=O)c1ccc(-c2cccnc2)s1
InChIKey: YOYYBAFJQXCJDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 203.27, ALogP 3.01, HBA 3, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): N=Cc1ccc(-c2cccnc2)s1.N=Cc1ccc(-c2cccnc2)s1.NCc1ccc(-c2cccnc2)s1
InChIKey: WTPRWIIKNCIYOA-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 566.78
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: In vitro effective concentration for mouse corticotropin releasing factor 2 receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 4600.37
Compound (SMILES): NCc1ccc(-c2cccnc2)s1
InChIKey: JHLIGYPHPBLDDL-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 = 20 nM (pChEMBL 7.699999809265137)
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 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
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: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 17.19 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.4, ALogP 6.28, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(F)cc23)CC1
InChIKey: CGSFFLVTUXMRJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 420.51, ALogP 4.89, HBA 4, HBD 0, PSA 42.31, QED 0.47
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(F)cc3Cl)cc2O1
InChIKey: YLJMKXLFAWWGMK-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 394.83, ALogP 4.5, HBA 4, HBD 1, PSA 64.99, QED 0.7
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 207.47 nM (pChEMBL 6.679999828338623)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 8334.67 nM (pChEMBL 5.079999923706055)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1892.63 nM (pChEMBL 5.71999979019165)
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: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CN(C)CC#Cc1cccnc1
InChIKey: OFJZYKKOFXREQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 160.22, ALogP 0.99, HBA 2, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIKey: UKKAXWAHUHWUQF-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.92, ALogP 4.17, HBA 4, HBD 0, PSA 42.31, QED 0.67
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1737.37 nM (pChEMBL 5.760000228881836)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 4.769 nM (pChEMBL 8.319999694824219)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 2.465 nM (pChEMBL 8.609999656677246)
Descriptors: MW 424.76, ALogP 5.76, HBA 3, HBD 0, PSA 37.61, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: KDXLDHCWXKUFFD-WAYWQWQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol; Agonist
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 284.36, ALogP 4.27, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CCCCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1
InChIKey: DQKYFUQALKVCHH-SREVYHEPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.5
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
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: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 35.31 nM (pChEMBL 7.449999809265137)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1.718 nM (pChEMBL 8.770000457763672)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
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 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
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: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): COc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YDVZIQMQLZBUKX-IHWYPQMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.17, ALogP 5.17, HBA 1, HBD 0, PSA 9.23, QED 0.7
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 3.499 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): O=S(=O)(NC1C2CCC1Cc1cc(/C=C/CN3CCOCC3)ccc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-OWOJBTEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 50.53 nM (pChEMBL 7.300000190734863)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 170.43 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.73, ALogP 5.42, HBA 3, HBD 1, PSA 46.4, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: ISPYNXGXZRLLHM-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.14, ALogP 6.18, HBA 0, HBD 0, PSA 0, QED 0.58
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: PJHBYEKCWVZKAI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat dopamine D2 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 18.27 nM (pChEMBL 7.739999771118164)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 748.97 nM (pChEMBL 6.130000114440918)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 2
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
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: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 38.73 nM (pChEMBL 7.409999847412109)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1.704 nM (pChEMBL 8.770000457763672)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat dopamine D2 receptor
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 4.061 nM (pChEMBL 8.390000343322754)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 941.54 nM (pChEMBL 6.03000020980835)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 8.824 nM (pChEMBL 8.050000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat dopamine D2 receptor
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 607.74 nM (pChEMBL 6.21999979019165)
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: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: QXIHVESBDSAWSK-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 = 6646.97 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 64.67 nM (pChEMBL 7.190000057220459)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 3667.79 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.35, ALogP 4.95, HBA 4, HBD 0, PSA 50.5, QED 0.43
Compound (SMILES): Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-UPHRSURJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1033.92 nM (pChEMBL 5.989999771118164)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 1931.37 nM (pChEMBL 5.710000038146973)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 12932.95 nM (pChEMBL 4.889999866485596)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 3685.19 nM (pChEMBL 5.429999828338623)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 65.37 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.74, ALogP 5.52, HBA 3, HBD 0, PSA 37.61, QED 0.56
Compound (SMILES): COc1cc(/C=C/c2ccc(F)cc2)cc(OC)c1
InChIKey: BXIQOACOSDGVBH-ONEGZZNKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 2212.53 nM (pChEMBL 5.659999847412109)
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: Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary
Measurement: Ki = 2974.55 nM (pChEMBL 5.53000020980835)
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: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.89, ALogP 4.75, HBA 5, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: QZMXDJPBJZDNMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.33, ALogP 5.99, HBA 2, HBD 0, PSA 34.14, QED 0.5
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: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 434.92, ALogP 5.14, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-JPOOXLGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity against human k-opioid receptor using [3H]diprenorphine
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CCC4)cc3Cl)cc2O1
InChIKey: WHNJVGMJNZSPJJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 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 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C#N)c2)CC1
InChIKey: ZWXPEPNHGUBVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-HT1A receptor
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.47, ALogP 3.68, HBA 5, HBD 0, PSA 44.43, QED 0.69
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1 nM (pChEMBL 9)
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 [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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 [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-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 = 21 nM (pChEMBL 7.679999828338623)
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)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: TYCAMUVZQFDBSO-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.27, ALogP 2.93, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human cloned Dopamine receptor D3 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
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: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.28, ALogP 3.15, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OC(C)(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NJQKVYQTUIWJEQ-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 491.97, ALogP 6.13, HBA 5, HBD 1, PSA 77.76, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1F)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WIXPGFSAQJCJED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human cloned Dopamine receptor D3 stably expressed in CHO-K1 cells using [3H]spiperone
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Nc1ncnc2nn3ccccc3c12
InChIKey: QKLKMSSJIUYOIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
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)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: HEIBYCPYZHPPQW-HEHVEWEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.33, ALogP 3.06, HBA 4, HBD 0, PSA 80.52, QED 0.37