lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc2ccccc2c1
InChIKey: ZYHUWMGJJOBBCF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 269.34, ALogP 4.26, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of his-tagged recombinant human PDE5A catalytic domain (E535 to Q860 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cGMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell line
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC1(C)CC(=O)Nc2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: FRCJKSNXURVRRW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity against human Peroxisome proliferator activated receptor gamma receptor in CV-1 cell was determined
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): CCCCCCCN1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OGWVDDMVJFIRKE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 403.57, ALogP 6.24, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CC(C)N1CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OCMSZODRCJAGHL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): c1ccc(-n2cnc3ccccc32)cc1
InChIKey: XNCMQRWVMWLODV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
InChIKey: ILZHUXOVLLTBFC-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.67, ALogP 3.51, HBA 4, HBD 4, PSA 90.95, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Cyclin-dependent protein kinase PHO85 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P17157
Assay: Inhibition of yeast W303 Pho85 phosphorylation assessed as [32P] incorporation in histone H1 from [gamma32P]ATP by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: ITBZJOLQGJHZTG-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human dopamine receptor D4.4 (high/low affinity is given as 87/23000)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic acid receptor beta
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity of compound measured using [3H]spiperone for the cloned human dopamine receptor D4.4 (high/low affinity is given as 50/2200)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VGLHTUDDTCWTJC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.44, ALogP 4.21, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
InChIKey: KXRXWFZAMRSNDK-REWPJTCUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 452.6, ALogP 2.93, HBA 4, HBD 4, PSA 107.69, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor
Measurement: EC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QWAAKIRPIKMRGP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter (SERT) using [125I]RTI-55
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: The compound was evaluated for the inhibitory activity against trypsin
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: BGZKIXYCRZWYDF-MRXNPFEDSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  5970 nM (pChEMBL 5.223999977111816)
Descriptors: MW 402.93, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-N
Target: Sterol regulatory element-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36956
Assay: Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase reporter assay
Measurement: IC50 = 1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 400.65, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: OJUQGPYQUAXREA-WJNSRDFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for the binding affinity in comparison with [3H]- DPDPE (opioid receptor delta selective ligand)
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 690.8, ALogP 1.02, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Guinea pig ileum
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor
Measurement: EC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-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 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
InChIKey: LSZXSXIVNDQCSM-URXFXBBRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.6, ALogP 3.47, HBA 4, HBD 3, PSA 78.59, QED 0.66
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR gamma
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Inhibition of golgi Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YWBPEHFIHKFMMC-DBRKOABJSA-N
Target: Mannosidase 2, alpha B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P762
Assay: Inhibition of lysosomal Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.37
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory concentration against rat dipeptidylpeptidase IV
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: VEHQFHWMDLMEIN-NSHDSACASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibitory activity against Dipeptidyl peptidase II (DPP II) obtained form bovine kidney homogenate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.34, ALogP 0.51, HBA 7, HBD 2, PSA 124.19, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon isozyme
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1
InChIKey: WQKHTLYMGJLKGP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8794 nM (pChEMBL 5.059999942779541)
Descriptors: MW 288.16, ALogP 4.09, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement radioligand form dopamine D3 receptor in rat olfactory tubercle by liquid scintillation counting
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CNC3=O)cc2c1CCN(C)C
InChIKey: VUTJSJLMAPBIJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity pKi for 5-hydroxytryptamine 2A receptor was measured in rat cortex homogenates
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.45, ALogP 1.54, HBA 5, HBD 2, PSA 94.74, QED 0.53
Compound (SMILES): N=C(N)NCC1COc2ccccc2O1
InChIKey: HIUVKVDQFXDZHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5559.6 nM (pChEMBL 5.25)
Descriptors: MW 207.23, ALogP 0.31, HBA 3, HBD 3, PSA 80.36, QED 0.48
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIKey: NQVIIUBWMBHLOZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of his-tagged recombinant human PDE7A catalytic domain (S130 to S482 residues) expressed in Escherichia coli BL21(DE3) using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 1.82, HBA 9, HBD 3, PSA 108.56, QED 0.47
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Cl)cc21
InChIKey: XEAADXLKWPGODO-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 210.71, ALogP 2.05, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: MBDXWHFBIOEOHU-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 222.36, ALogP 2.12, HBA 3, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: PLSQJQBMTUJOLL-CYBMUJFWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.88, ALogP 3.99, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(Cl)cc21
InChIKey: OKTLNQVSINRJKA-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 228.7, ALogP 2.19, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CCSc1ccc2c(c1)N(C[C@H](C)N)CC2
InChIKey: ZATISPXVUJXJRK-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 236.38, ALogP 2.51, HBA 3, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21
InChIKey: QGRQJMXAQYGAKK-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): CSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: IGAAICGMRRWZJW-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 240.35, ALogP 2.26, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1
InChIKey: VHXNKPBCCMUMSW-FQEVSTJZSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(I)cc21
InChIKey: KZFPTLZBQZDFHT-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 320.15, ALogP 2.14, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: KKQMABIOYQQXFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.21, ALogP 4.49, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: POVZJFCCQNWRJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity against human PPAR delta receptor in CV-1 cell was determined
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 518.41, ALogP 5.77, HBA 6, HBD 1, PSA 94.68, QED 0.36
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIKey: OLWFUHBJTDCSBE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.9, ALogP 2.99, HBA 8, HBD 3, PSA 99.33, QED 0.5
Compound (SMILES): CC(C)n1cnc2/c(=N/c3cccc(Cl)c3)nc(NCCO)[nH]c21
InChIKey: XZEFMZCNXDQXOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer kinase
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.82, ALogP 2.63, HBA 6, HBD 3, PSA 91.12, QED 0.66
Compound (SMILES): CC1(C)CCNc2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: YGNKRZFJEMNOCO-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 2421 nM (pChEMBL 5.619999885559082)
Descriptors: MW 305.38, ALogP 3.88, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): CCCN1CCc2nn3ccccc3c2C1
InChIKey: URWBDIMBZFWGSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of compound against Dopamine receptor D2 was measured using [3H]pramipexole in Bovine striatal membranes
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 215.3, ALogP 2.1, HBA 3, HBD 0, PSA 20.54, QED 0.76
Compound (SMILES): CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: PELTVBAJLHDYJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity for Retinoic acid receptor gamma
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.46, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCCN(CCC)[C@H]1CCc2nn3ccccc3c2C1
InChIKey: PWWITWFCENNJEP-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of compound against Dopamine receptor D2 was measured using [3H]pramipexole in Bovine striatal membranes
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 271.41, ALogP 3.31, HBA 3, HBD 0, PSA 20.54, QED 0.83
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: HQWSXGRKYMNJKY-OZXSUGGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 472.59, ALogP 3.65, HBA 4, HBD 4, PSA 107.69, QED 0.44
Compound (SMILES): O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)NCc1ccccc1
InChIKey: ICULFJDHZQTNRB-HOTGVXAUSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of carboxypeptidase P
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 0.91, HBA 4, HBD 2, PSA 89.95, QED 0.82
Compound (SMILES): Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 4.66, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
InChIKey: XJQPQKLURWNAAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.43, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated for the inhibitory activity against human neutrophil elastase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: QXZGBUJJYSLZLT-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]Bradykinin from human recombinant bradykinin B2 receptor expressed in CHEM1 cells after 60 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1060.23
Compound (SMILES): CC(/C=C/[C@@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HOBAOKGYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]1(C)CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: FJIBZFRLRGXSSC-HYMPPABESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.9, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@]12CCC[C@@]1(c1ccc3c(c1)C(C)(C)CCC3(C)C)C2)=C\C(=O)O
InChIKey: WYLRCUSVWGFVQB-FCYKCFNLSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR beta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.65, ALogP 7.62, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@]2(N)CCC3C=C(O)C=CC3C2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: IWDKQFKJJQRUSL-XKZJSZITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Compound was evaluated for its inhibitory potency against opioid receptor delta of Mouse vas deferens
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 673.86, ALogP 1.96, HBA 9, HBD 7, PSA 199.95, QED 0.23
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: ORZXYSPOAVJYRU-HOTGVXAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.38, ALogP 1.98, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1
InChIKey: ZXCCLWMAQYTFDD-IGKIAQTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 443.59, ALogP 3.62, HBA 4, HBD 3, PSA 78.59, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: OPZKBPQVWDSATI-KHPPLWFESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.63, ALogP 7.05, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/C1=C(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: GMUNIMQISYVYQW-PKAMWHFSSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.87, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CC(/C=C/[C@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-HOMFKRFTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
InChIKey: YVUUZAPYLPWFHE-HXFGRODQSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against Aminopeptidase P from human platelets.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 459.55, ALogP -1.11, HBA 6, HBD 4, PSA 159.06, QED 0.39
Compound (SMILES): C=C1C[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)[C@@H](/C=C/C(C)=C/C(=O)O)C1
InChIKey: QBAULHNXDNFOSH-UATHDLFFSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to retinoic acid receptor RAR alpha
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: SRPXVKQVZQEPFT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.57, ALogP 3.18, HBA 6, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AKCYTLWYBYXPDN-ZYUZMQFOSA-N
Target: Mannosidase 2, alpha B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P762
Assay: Inhibition of lysosomal Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIKey: VFFZWMWTUSXDCB-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.35, ALogP 0.47, HBA 6, HBD 2, PSA 104.84, QED 0.74
Compound (SMILES): O=C(N[C@@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-XMSQKQJNSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibitory concentration against recombinant human Protein kinase C eta isozyme
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88