lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O
InChIKey: AKHRMFAGIBQWDR-LSHDLFTRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.38, ALogP 2.98, HBA 8, HBD 2, PSA 97.45, QED 0.42
Compound (SMILES): OCc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: CEQHIICDXXLRLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 284.36, ALogP 4.71, HBA 2, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3c2cnn3C(C)C)ccc1O
InChIKey: ZHJIZOYQFUOCHV-FBCYGCLPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.36, ALogP 2.57, HBA 8, HBD 2, PSA 97.45, QED 0.55
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZCAJUSLEHCCIDZ-HCUXQVBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 414.59, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: INMXXSMLCGOQDR-LJSCUKOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.56, ALogP 5.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(OC)c2)cc1
InChIKey: BPBXLBMJYVSLOP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 508.71, ALogP 6.85, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccccc3)c2)CC2CCC1N2C
InChIKey: GDTWDHOANPFJQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT
Measurement: Ki = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOC(=O)CCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OSZVDUKYZCECKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.51, ALogP 2.92, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CCOC(=O)CCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AVNGZQIVLFUGFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.49, ALogP 2.53, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): CCOC(=O)COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GUVIYXHDBVMZJB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.46, ALogP 2.14, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: MLWGQBSRGOGMDI-FPOVYNMLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition constants using recombinant human renin assay
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 993.22, ALogP 0.43, HBA 12, HBD 10, PSA 305.59, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1
InChIKey: HOOJNACMGWJRMJ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.57, ALogP 3, HBA 7, HBD 3, PSA 113.44, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccccc1
InChIKey: VNQDFZASGRYFMC-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.53, ALogP 2.45, HBA 6, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2[nH]cnc2C)c2ccccc2)cc1
InChIKey: YNBLCYZCPQPQHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.59, ALogP 5.1, HBA 3, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: TVUYZZMARYWDLN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.66, ALogP 6.59, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UWAQYVMBBMJVFB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.56, ALogP 3.75, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: INFKZIOTOKLFCP-SOYVZNEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): Cc1cccc(OC[C@@H](O)[C@@H]2CCCCN2)c1
InChIKey: PMIQTCHQVGVLMI-UONOGXRCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1ccc2ccccc2c1
InChIKey: PIANUSMCKHEMFQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O[C@H](COc1ccc2ccccc2c1)[C@@H]1CCCCN1
InChIKey: MJYNIIZCJHUPFT-DLBZAZTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): COc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cc1
InChIKey: JZTRKWPPNAMGBV-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.46, ALogP 3.67, HBA 6, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): C(/C=C/c1ccc2c(c1)OCO2)=C\CN1CCCCC1
InChIKey: WSPMSRHCKZFXOA-YYPVUZKKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O[C@H](COc1ccccc1)[C@@H]1CCCCN1
InChIKey: XYXMJNFELPKDTE-QWHCGFSZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: GZQGUYVURISNFJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP stimulated-PDE 2 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 2.98, HBA 6, HBD 1, PSA 65.5, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2CCNCC2)cc1
InChIKey: AWAZHWFNXWUHIQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.49, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor by using [3H]DPAT as radioligand
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZHGXICWKWFWBKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.4, ALogP 2.21, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NJUKVGCFDZUOHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 280.37, ALogP 2.12, HBA 2, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KDYRDODPBAFNHJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.55, ALogP 5.4, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): O[C@H](COc1ccccc1)[C@H]1CCCCN1
InChIKey: XYXMJNFELPKDTE-CHWSQXEVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd > 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: KHAHXYWRUZANRS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP stimulated-PDE 2 from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
InChIKey: YVAMEIZCNLFMMR-KJNQLLBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for thrombin was reported
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 627.86, ALogP 2.94, HBA 7, HBD 6, PSA 184.82, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)NC1CCCCC1
InChIKey: LPXYBLIRYGCMPQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 282.47, ALogP 4.76, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(C(C)C)cc1)c1ccccc1
InChIKey: GJGNTDZVUULBFL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.53, ALogP 4.53, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc2ccccc12
InChIKey: RLLOCRZIVJPXPL-GWBRFRIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 21.66 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.5, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@H]2CCCCN2)cc1
InChIKey: XEHSYSYFUMPVBX-ZIAGYGMSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd > 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: MJXGIIVJTPVZCW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Cc1cccc(OC[C@@H](O)[C@H]2CCCCN2)c1
InChIKey: PMIQTCHQVGVLMI-ZIAGYGMSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd > 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1cccc2c(C(=O)NC(c3ccccc3)c3ccccn3)nn(CCN3CCOCC3)c12
InChIKey: LFFHJYBWSPYGOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 471.56, ALogP 3.29, HBA 7, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): O=C(NC1CC1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: YMQACKZEUSPSTE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 462.64, ALogP 6.25, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): COc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: KKKDUDNNZMEMBD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.35, ALogP 2.99, HBA 7, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: FTHTWZGSLVJZJB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)c2ccccc2)cc1
InChIKey: CDAQHGVJZBRYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 297.4, ALogP 4.41, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: YFPRKFGAQHXTFR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 517.72, ALogP 7.32, HBA 2, HBD 1, PSA 39.34, QED 0.27
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)O)c3)cc21
InChIKey: MLIKVWYGUKDINC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.27, ALogP 0.17, HBA 8, HBD 3, PSA 177.53, QED 0.32
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: NYRBPTLMCMDJDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 504.72, ALogP 7.42, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2ccc(O)cc2)cc1
InChIKey: OCJQJAPGKZBIKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 458.63, ALogP 5.83, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2CC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NKJVFWPJNBYTCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 355.87, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)Cc1ccc(C(C(=O)N(C)O)C(C)C)cc1
InChIKey: IKCDYKLPBFXVDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.38, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of [3H]spiperone towards Dopamine receptor D3 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2C1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CUPNYIBJUKRTNX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 3.15, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C
InChIKey: OECDZVROWVHNGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)Nc3cccc4ccccc34)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: JQCKKEWSOORMRU-IGRTVOGDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 916.99, ALogP 8.98, HBA 10, HBD 4, PSA 181.83, QED 0.07
Compound (SMILES): CC(C)NCC(O)COCc1ccccc1
InChIKey: IMHNLBMRIAQKAX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 223.32, ALogP 1.56, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): Cc1cccc(OCC(O)CNC(C)C)c1
InChIKey: NXQMNKUGGYNLBY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CN1CCCC[C@@H]1[C@H](O)COc1ccccc1
InChIKey: QQNBBEGWAYXFQS-ZIAGYGMSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 235.33, ALogP 1.91, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O[C@H](COCc1ccccc1)[C@@H]1CCCCN1
InChIKey: DCJOWWMUIMVZHV-UONOGXRCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 235.33, ALogP 1.71, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O[C@H](COCCCc1ccccc1)[C@@H]1CCCCN1
InChIKey: PAWPHGFYSPEYBZ-JKSUJKDBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 263.38, ALogP 2.14, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): O=Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UFNDGXXGZFPSCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 282.34, ALogP 5.03, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NQJCTWSXXZBQGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.5, ALogP 3.77, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: YRVHNSYUGHFPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 517.5, ALogP 5.42, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: PDEMERMKNJFNNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.45, ALogP 4.05, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZOMDFMPSBXKRHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.44, ALogP 4.13, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3cccnc3)cnc2c1OC
InChIKey: LWMZLFUWIBFVMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3c[nH]c4ccccc34)cnc2cc1OC
InChIKey: CTHPHODXZDFNPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.46, ALogP 5.51, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: XBPLURLJIACOAL-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 252.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)NC1CCCCC1
InChIKey: RQHYVHQLEWVZJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 298.43, ALogP 3.13, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: GMJYRAHZKNJEBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.34, ALogP 5.09, HBA 2, HBD 0, PSA 23.79, QED 0.64
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(C)cc2)c2ccc(C)cc2)n1
InChIKey: WZQLNTRMQXKHIJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 438.48, ALogP 3.53, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): COc1cccc(C(OC)(c2cccc(OC)c2)C(Oc2nc(OC)cc(OC)n2)C(=O)O)c1
InChIKey: NKUABLQDYCDPIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.48, ALogP 2.93, HBA 9, HBD 1, PSA 118.46, QED 0.45
Compound (SMILES): CCc1cc(C)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: KYDWTWOSIICWFQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.45, ALogP 3.77, HBA 5, HBD 1, PSA 81.54, QED 0.63
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(C)cc3)CC2)CCc2ccccc21
InChIKey: IFFCYSLODLRHJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.53, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4ccccc4N(C)C3=O)CC2)cc1
InChIKey: OIUKKROQEBASAU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CCCCCNC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: OYFDUHMTNLYJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 327.81, ALogP 3.38, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1
InChIKey: RAOQCDVBADRLDK-AUEPDCJTSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 362.37, ALogP 3.41, HBA 7, HBD 1, PSA 77.22, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](N)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SCVSXNKNHJPEBK-VTSOBGISSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin at 276 nM
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1434.69
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)=O)CC(=O)/N=C(/N)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: AYDSNKLGLQHRHM-OPSPWEOPSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin at 138 nM
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1034.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZOKIDNXTWRYXKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sccc2-c2ccc(F)cc2)cc1
InChIKey: ZLHDOXPADGPKBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: TXRHVHRTTYBPNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.4, ALogP 4.04, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(Oc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: FMKPVIZIITXJDD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 472.5, ALogP 4.35, HBA 7, HBD 1, PSA 100, QED 0.36
Compound (SMILES): CCCCCOC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: HUCSCNWGTSWSGS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 328.8, ALogP 3.8, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): C[Se](=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZLQPWAYREUZUCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 379.31
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: OGHHGUOQXRJFGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.45, ALogP 5.01, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(C)(O)c1ccc(-c2sccc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PXGHFWATHSXRPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.5, ALogP 3.96, HBA 4, HBD 2, PSA 80.39, QED 0.73
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: AOOSJYIINXVNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4ccccc4NC3=O)CC2)cc1
InChIKey: GDOWWYCKCLQFKP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3.07, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(OC)cc(OC)n1)C(=O)O
InChIKey: JRJABVRRPWBSPB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 1, PSA 100, QED 0.48
Compound (SMILES): CCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(OC)cc(OC)n1)C(=O)O
InChIKey: TTZWTGSBTVOGHQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.45, ALogP 3.31, HBA 7, HBD 1, PSA 100, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: KWSMAJWWZSBQRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 4.92, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: VFJMPSQRCVUSOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.37, ALogP 5.42, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2F)c2ccccc2F)n1
InChIKey: GDDNQACXSFFUGL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: XWAWRLLRDPZTQI-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-cell assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 772.99, ALogP 10.7, HBA 6, HBD 4, PSA 153.97, QED 0.04
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WATKOIAPIUQRLV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: CRZHANPLXOIADK-YNWRIEOZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: GEVBRBRQHZECDC-VPTOSAMDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for kinetic inhibition constant against Oxidosqualene-lanosterol cyclase from pig liver
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN1C[C@H](c2c[nH]c3c(Br)c(Br)cc(O)c23)NC[C@H]1c1c[nH]c2cc(Br)ccc12
InChIKey: AUJKXAIGSXKZBR-SJORKVTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 583.12, ALogP 5.96, HBA 3, HBD 4, PSA 67.08, QED 0.24
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)ccc1Cl
InChIKey: MMXZLSMNAGOWIL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (63-156).
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: FRBYDUAKYLDUIV-MJPWBCPGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 828.07, ALogP 6.01, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccccc2C)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: PLPKNHNUXBVVII-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: KUGOMSVZFZIOJB-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 814.05, ALogP 5.62, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): O=C(O)CCC(=O)NO
InChIKey: AGEUQNZXCIVHPB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 133.1, ALogP -0.64, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): FC1(Cc2ccccc2C(F)(F)F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QCGOFEMUVCYZKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.53, ALogP 5.75, HBA 4, HBD 1, PSA 49.74, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HGCOXELBRWEQRV-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-cell assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 770.97, ALogP 11.47, HBA 6, HBD 4, PSA 158.41, QED 0.04
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: SVAHMQCUSNJPRX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for the neuroprotective effect determined by inhibition of GCP II
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 390.2, ALogP 2.72, HBA 3, HBD 3, PSA 111.9, QED 0.27
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1
InChIKey: FRNBUOASTZWRQU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (10-14).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PPQXZSWFDQGWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against thymidine phosphorylase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1
InChIKey: WNDLIWAVKYVPBQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (1.9-3.0)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): Fc1cccc(Cn2cc[nH]c2=S)c1
InChIKey: BVQNVINXXGBFBH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (4.9-6.5)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 208.26, ALogP 2.73, HBA 2, HBD 1, PSA 20.72, QED 0.75