lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human recombinant 5HT1A receptor
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CCn1cnc(-c2cccnc2)c1
InChIKey: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
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 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibitory concentration value against human cytochrome P-450 2E1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 235.29, ALogP 2.99, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: PUSDBRIZNFZIFK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1b expressed in CHO cells
Measurement: Ki = 0.537 nM (pChEMBL 9.270000457763672)
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: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 159.19, ALogP 1.58, HBA 3, HBD 0, PSA 30.71, QED 0.63
Compound (SMILES): O=Cc1ccc(-c2cccnc2)s1
InChIKey: DIQWXENHCURRML-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay; NA= Not active (less than 20% activation at 10 uM)
Measurement: EC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 474.98, ALogP 5.64, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCN(C4=CC(=O)c5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: WDWPULBPXBZDDC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1b expressed in CHO cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
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 hormone receptor 2 (SINGLE PROTEIN), Sus scrofa
UniProt: B8Q4Z9
Assay: Displacement of [125I]sauvagine from CRF2 receptor in pig choroid plexus by rapid filtration technique
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4600.37
Compound (SMILES): NCc1ccc(-c2cccnc2)s1
InChIKey: JHLIGYPHPBLDDL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration value against human cytochrome P-450 3A4
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibitory concentration value against human cytochrome P-450 2C19
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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 ovary
Measurement: IC50 = 18.58 nM (pChEMBL 7.730000019073486)
Descriptors: MW 466.84, ALogP 6.93, HBA 3, HBD 0, PSA 37.61, QED 0.34
Compound (SMILES): NCC#Cc1cccnc1
InChIKey: BGKUWZFWNZFRMO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): CNCc1ccc(-c2cccnc2)s1
InChIKey: ZSTXLHXHAPANSL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 56500 nM (pChEMBL 4.25)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cc1ccsc1-c1cccnc1
InChIKey: JIOQSJVEVFADJG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CNc1ccc(-c2cccnc2)s1
InChIKey: OUEHWWLIEPNPDR-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibitory concentration value against human cytochrome P-450 2B6
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 190.27, ALogP 2.85, HBA 3, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccsc1-c1ccc(F)nc1
InChIKey: RYGQGRAICBWYPW-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 = 210 nM (pChEMBL 6.679999828338623)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: Ki = 45300 nM (pChEMBL 4.340000152587891)
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 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 218.32, ALogP 2.87, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cn1cnc(-c2cccnc2)c1
InChIKey: IMFKJIBLFGZFSW-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 159.19, ALogP 1.48, HBA 3, HBD 0, PSA 30.71, QED 0.63
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.98, ALogP 6.4, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cn3cccc32)CC1
InChIKey: KCYDZGZXAVPYDV-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 = 224 nM (pChEMBL 6.650000095367432)
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: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 581.62, ALogP 4.16, HBA 11, HBD 1, PSA 147.55, QED 0.39
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cn3cccc32)CC1
InChIKey: DZDAGFDMUXEPPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 313.83, ALogP 3.25, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Cc1ccc2n1Cc1ccccc1C=C2N1CCN(C)CC1
InChIKey: KCHOGJMXHYZZSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of [3H]mesulergine binding to rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.41, ALogP 2.9, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: AAXDKCSQCFEDKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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), Homo sapiens
UniProt: P34969
Assay: Binding affinity against Human 5-HT7R expressed in sf9 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.92, ALogP 5.48, HBA 4, HBD 1, PSA 64.99, QED 0.57
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: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.94, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.53
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: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): Cc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1
InChIKey: RAQUSUKRSYUEMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 362.49, ALogP 5.3, HBA 2, HBD 0, PSA 34.14, QED 0.59
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor alpha
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 307.27, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.59
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
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: Agonist activity against human PPARgamma 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): O=S(=O)(c1ccccc1Cl)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: WJCGMHIIDQGXLP-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 = 8.8 nM (pChEMBL 8.0600004196167)
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 androgen receptor in human MDA-453 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 356.42, ALogP 3.39, HBA 4, HBD 1, PSA 51.1, QED 0.78
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 3639 nM (pChEMBL 5.440000057220459)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.27, ALogP 4.04, HBA 2, HBD 0, PSA 37.38, QED 0.42
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 179 nM (pChEMBL 6.75)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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 L701H/T877A mutant androgen receptor of human prostate cancer MDAMB-PCa2b cell proliferation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human PPARgamma in COS-1 cell Gal4 assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.92, ALogP 6.29, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O
InChIKey: RJPLOWNWNWVHLW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Activity at rat CaSR in CHO cells assessed as inhibition of calcium ion-induced [3H]inositol phosphate accumulation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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 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 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-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant aggrecanase 2 after 150 mins by fluorescence plate reader
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human Cyclin-dependent kinase 4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity for matrix metalloprotease 13
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Br)cc1
InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human Cyclin-dependent kinase 4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
InChIKey: SGOHSANPZHQNKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.46, ALogP 1.7, HBA 4, HBD 3, PSA 61.44, QED 0.48
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory concentration against casp-4 in neuronal precursor (NT2) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I][Phe13, Tyr19]MCH from human recombinant MCHR1 expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of full length human recombinant CA VI
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory concentration against human caspase-4 in neuronal precursor (NT2) cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human matrix metalloprotease-14
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCNCC2C
InChIKey: AMIACDDVTGCQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNC(=O)CS)cc1
InChIKey: DZDWFEQPDJSYRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 295.41, ALogP 0.92, HBA 4, HBD 3, PSA 61.44, QED 0.52
Compound (SMILES): O=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIKey: ZOONFWOWCXQYQQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.44, ALogP 2.41, HBA 3, HBD 4, PSA 70.23, QED 0.42
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNC(=O)CS)cc1
InChIKey: NGLUZLJLVYSKLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.49, ALogP 2.09, HBA 4, HBD 3, PSA 61.44, QED 0.45
Compound (SMILES): CC1CNCCc2c(Cl)cc(Cl)cc21
InChIKey: LVDZEHWRCDOGFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCNCC2
InChIKey: ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 181.67, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Br)cc21
InChIKey: KRBZRTWDEJCQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.14, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.24, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1CNCCc2ccccc21
InChIKey: ZRPYKXHZFPGPRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration towards 5-hydroxytryptamine 2B receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 161.25, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54814
Assay: In vitro binding affinity against rat CC chemokine receptor 3
Measurement: Ki = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Inhibitory concentration against Caspase-9
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned human carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 382.59, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccc2)o1
InChIKey: KQOAVQQLKUEDNB-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: XVAJXVDVOFTPGR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 363.46, ALogP 5.29, HBA 5, HBD 0, PSA 68.88, QED 0.34
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)o1
InChIKey: SUSLQAWJWPTQHX-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15