lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(I)cc1)NC1CCCCC1
InChIKey: AQTBUVAFYDVTFD-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.2, ALogP 3.75, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: AKTRZQGZDAYEOG-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Fluorescence Polarization Binding Assay: Table 3: The FP assay was then adapted for HTS and used to screen 120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). Hits were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate). The 200 hits were then evaluated in a dose-response manner and their IC50 (compound concentration that resulted in 50% decrease in the FP signal) values were determined. Among the 200 compounds screened, 33 compounds showed a dose-response effect on the FP and displayed IC50≤10 μM.
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 298.13, ALogP 4.14, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RMXUFBPORJBBEZ-HPFNVAMJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 288.26, ALogP -3.18, HBA 8, HBD 5, PSA 145.01, QED 0.39
Compound (SMILES): Cl
InChIKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 36.46, ALogP 0.42, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): COC(=O)[C@@H](N)CS
InChIKey: MCYHPZGUONZRGO-VKHMYHEASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 135.19, ALogP -0.58, HBA 4, HBD 2, PSA 52.32, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOC(=O)Nc2ccncc2)cc1
InChIKey: ITYCDQJBLCTIID-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 2.31, HBA 5, HBD 2, PSA 97.39, QED 0.75
Compound (SMILES): NC(=O)c1cncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: UINNILASBHZOTM-KMXXXSRASA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Apparent inhibition constant against mammalian liver alcohol dehydrogenase (ADH)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.43, ALogP -2.37, HBA 18, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZRDQFWRSRPZOSQ-GMHMEAMDSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of AANAT (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 967.78, ALogP -0.02, HBA 19, HBD 11, PSA 391.45, QED 0.03
Compound (SMILES): O=C(NCCCc1ccccc1)NC1CCCCC1
InChIKey: HBTZVNKXMFGOOJ-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.38, ALogP 3.25, HBA 1, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C
InChIKey: DHOOHIKQTUGDOW-UHFFFAOYSA-N
Target: Endochitinase B1 (SINGLE PROTEIN), Aspergillus fumigatus
UniProt: Q873X9
Assay: Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.37, ALogP -2.12, HBA 12, HBD 0, PSA 123.64, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1
InChIKey: RBZQWZODGBMNHX-USACIQFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorimetric assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.47, ALogP -2.99, HBA 11, HBD 6, PSA 195.32, QED 0.15
Compound (SMILES): c1cc(SSc2ccncc2)ccn1
InChIKey: UHBAPGWWRFVTFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 3.28, HBA 4, HBD 0, PSA 25.78, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)cc1
InChIKey: LJCWONGJFPCTTL-ZETCQYMHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of CPT1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): O=c1c2cccnc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccncc1
InChIKey: YLHRMVRLIOIWTO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full-length PDE4A4 using cAMP as substrate by two-step radiochemical assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.34, ALogP 1.9, HBA 8, HBD 0, PSA 112.92, QED 0.4
Compound (SMILES): CC(C)COc1c(Cl)cc2c(c1Cl)O[C@@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: FQKMILFVTQADHR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.17, ALogP 4.82, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): C#Cc1cccc(S(N)(=O)=O)c1
InChIKey: WGEWFHNQCHZZMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIKey: COESHZUDRKCEPA-ZETCQYMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.98, ALogP 1.87, HBA 3, HBD 3, PSA 83.55, QED 0.79
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
InChIKey: XVLUVRFYGVJKGJ-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 432.36, ALogP 4.39, HBA 6, HBD 2, PSA 90.29, QED 0.62
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: BNPQVUSGXCJYEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.58, ALogP 5.59, HBA 6, HBD 2, PSA 81.59, QED 0.28
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CSCc4ccccc4)[C@@H](O)C3)c[nH]c12
InChIKey: DIGGNILBPCEZIV-CVEARBPZSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Escherichia coli B21
Measurement: Kd = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 369.49, ALogP 2.27, HBA 6, HBD 3, PSA 91.06, QED 0.62
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: LGZYIQKUXWAUAL-GOTSBHOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B catalytic domain expressed in Escherichia coli assessed as pNPP hydrolysis measured every 30 secs for 15 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 689.49, ALogP 2.62, HBA 5, HBD 7, PSA 216.35, QED 0.1
Compound (SMILES): Cn1cc(C2=C(c3cccc(NC[C@H](O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RPGZQOOZHIEPJW-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to GSK-3beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 409.42, ALogP 1.65, HBA 6, HBD 4, PSA 103.59, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: CIKGWCTVFSRMJU-KVQBGUIXSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y231
Assay: Inhibition of human recombinant alpha1,3-fucosyltransferase 9 using GDP-[14C]-fucose preincubated for 30 mins by liquid scintillation counting
Measurement: Ki = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.2, ALogP -1.42, HBA 11, HBD 6, PSA 232.34, QED 0.29
Compound (SMILES): NC(=O)CC[C@@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): O=C1NCC=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVRAAJMSMZQKRW-WCTZXXKLSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Mus musculus
UniProt: P56389
Assay: Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.22, ALogP -2.04, HBA 5, HBD 4, PSA 102.26, QED 0.44
Compound (SMILES): CCCCCNCCCCC
InChIKey: JACMPVXHEARCBO-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 157.3, ALogP 2.96, HBA 1, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): [N-]=[N+]=NCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ACLUEOOMMLAETN-RHROMQPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 262.22, ALogP -2.79, HBA 7, HBD 5, PSA 168.01, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-RXMQYKEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 131.18, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1
InChIKey: OAWGQHXWGXOUKV-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 448.47, ALogP 2.9, HBA 6, HBD 1, PSA 89.18, QED 0.62
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N2CCO[C@H](OC)C2)[C@H](O)[C@H](C)O1
InChIKey: CTMCWCONSULRHO-UHQPFXKFSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Topo IIalpha (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 643.64, ALogP 0.35, HBA 14, HBD 5, PSA 201.75, QED 0.22
Compound (SMILES): O=C(O)c1cc(O)c2ccccc2c1O
InChIKey: VOJUXHHACRXLTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: RAJMXAZJKUGYGW-POYBYMJQSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.2, ALogP -0.39, HBA 7, HBD 3, PSA 136.9, QED 0.64
Compound (SMILES): C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: LMXVYRBJYYRIPR-JNGVDVETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: binding affinity towards HIV-1 Protease enzyme
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 677.84, ALogP 2.57, HBA 7, HBD 5, PSA 163.96, QED 0.32
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIKey: JWOANRNVWBCYDC-RRTSSKPOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.39, ALogP -5.5, HBA 9, HBD 9, PSA 182.07, QED 0.19
Compound (SMILES): C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O
InChIKey: AUTOLBMXDDTRRT-JGVFFNPUSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 149.12 nM (pChEMBL 6.829999923706055)
Descriptors: MW 214.26, ALogP 1.09, HBA 2, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C1CCNC(=O)N1
InChIKey: OIVLITBTBDPEFK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 114.1, ALogP -0.78, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: XZLLMTSKYYYJLH-SHYZEUOFSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human dUTPase assessed as production of [5-3H]dUMP from [5-3H]dUTP after 15 mins measured by HPLC analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.16, ALogP -1.9, HBA 10, HBD 7, PSA 246.94, QED 0.21
Compound (SMILES): CC(C)[C@@H](N)C(=O)O
InChIKey: KZSNJWFQEVHDMF-SCSAIBSYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 117.15, ALogP 0.05, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: NYNAFINLHQEHKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 1.22, HBA 10, HBD 3, PSA 162.24, QED 0.5
Compound (SMILES): CC(C(=O)O)C(=O)O
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 118.09, ALogP -0.21, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)c1ccccc1
InChIKey: BNMOFZILPSBXGG-OTJWULCMSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 recombinant protease L40I mutant
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 711.93, ALogP 3.55, HBA 8, HBD 5, PSA 166.17, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl
InChIKey: CPDWGRXCTGPNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.9, ALogP 2.61, HBA 7, HBD 2, PSA 124.37, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
InChIKey: DCGOBPRQIYFVOD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human recombinant G9a catalytic domain amino acid 913 to 1193 expressed in Escherichia coli BL21 (DE3) by mass spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 544.79, ALogP 3.52, HBA 10, HBD 4, PSA 126.82, QED 0.2
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2-BD1,2 by isothermal titration calorimetry
Measurement: Kd = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.9, ALogP 3.66, HBA 6, HBD 1, PSA 81.4, QED 0.68
Compound (SMILES): Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-SFHVURJKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-VXKWHMMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIKey: LIIRZRQVACDFBI-HOTGVXAUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 0.46, HBA 7, HBD 5, PSA 201.92, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: MMIHYNVQXYWTFM-GOTSBHOMSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 565.65, ALogP 3.2, HBA 6, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 235.31, ALogP 2.75, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO
InChIKey: RHGZQGXELRMGES-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRK4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DNVPQKQSNYMLRS-APGDWVJJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 396.66, ALogP 7.33, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O
InChIKey: UAUDZVJPLUQNMU-KTKRTIGZSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.59, ALogP 7.07, HBA 1, HBD 1, PSA 43.09, QED 0.2
Compound (SMILES): O=C1Cc2ccc(Cl)cc2N1
InChIKey: CENVPIZOTHULGJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Brc1c[nH]cn1
InChIKey: FHZALEJIENDROK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.97, ALogP 1.17, HBA 1, HBD 1, PSA 28.68, QED 0.59
Compound (SMILES): Cn1c(N)nc2ccccc21
InChIKey: XDFZKQJLNGNJAN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.16, HBA 3, HBD 1, PSA 43.84, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: YMPALHOKRBVHOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 389.43, ALogP 2.91, HBA 6, HBD 1, PSA 94.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C(C/C=C/c2ccc(C)cc2)[C@@H]1O
InChIKey: CCPSTGRFUHTVNN-ZSEVYCOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Indonesia/5/2005(H5N1)) X-31 recombinant neuraminidase using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate after 1 hr by fluorescence assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.45, ALogP -0.28, HBA 7, HBD 6, PSA 156.55, QED 0.33
Compound (SMILES): C=Cc1ccc(O)c(OC)c1
InChIKey: YOMSJEATGXXYPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 150.18, ALogP 2.04, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Nc1nc2ccccc2nc1N1CCCC1
InChIKey: LWWDIFFPFOZSSB-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 214.27, ALogP 1.81, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YEWOHTVJCCDCCS-NTAGLIMJSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 191.14, ALogP -3.35, HBA 5, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): O=C(N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)n1cncn1
InChIKey: UIOVHJYJUUSVIG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 383.4, ALogP 2.93, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YTUMHTAWGXUOIS-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 360.75, ALogP -1.42, HBA 7, HBD 6, PSA 148.35, QED 0.39
Compound (SMILES): O=C(NC(=O)c1ccc(-c2ccccc2)cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZINVIKWRSBKXJV-OGJJZOIMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b assessed as inorganic phosphate release at pH 6.8
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.4, ALogP -0.41, HBA 7, HBD 6, PSA 148.35, QED 0.41
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 785.56, ALogP -2.42, HBA 21, HBD 9, PSA 362.93, QED 0.04
Compound (SMILES): O=CNc1ccccc1
InChIKey: DYDNPESBYVVLBO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to SMYD3 (unknown origin) assessed as dissociation constant by GCI biosensor based analysis
Measurement: Kd ~ 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 121.14, ALogP 1.25, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O)C(=O)O
InChIKey: IDTMSHGCAZPVLC-RYUDHWBXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Enzymatic Assay for In Vitro Evaluation of PSMA Inhibitors: The inhibitory activity of all compounds was determined using a fluorescent assay of human PSMA activity. The enzyme used in the assay was purchased from R&D Systems and stored at −80° C. The PSMA activity was assayed in a two-step process. In the first step, aliquots of enzyme (0.2 μg/mL) were incubated for 1 h at 37° C. in 50 mM HEPES, 0.1 M NaCl, pH 7.5, in the presence of 20 μM NAAG and the given inhibitor, in a volume of 250 μL, to allow for the accumulation of glutamate produced in the PSMA reaction. In the second step, the amount of accumulated glutamate was measured using the OPA reaction, and the fluorescence was read with a SpectraMax fluorescent plate reader using excitation at 330 nm and emission at 450 nm. The final Ki values for each inhibitor were calculated from the respective IC50 values using the Cheng and Prusoff equation.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.4, ALogP 1.13, HBA 5, HBD 5, PSA 153.03, QED 0.37
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.5, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(C(=O)NS(=O)(=O)c3ccc(C)cn3)cc2c1
InChIKey: ZKUFSBNJBIOKLO-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.38, ALogP 2, HBA 5, HBD 2, PSA 101.15, QED 0.75
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2CC(=O)O
InChIKey: MOZJRLFDFCKFFT-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.42, ALogP 1.56, HBA 7, HBD 2, PSA 127.59, QED 0.64
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIKey: XOSVMFKSAWOSMH-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Binding affinity to Mycobacterium tuberculosis Pantothenate synthetase
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 428.42, ALogP 2.6, HBA 7, HBD 2, PSA 127.84, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)cc(I)c1O
InChIKey: SSYOLLIRAAWGDJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Stabilization of wild type human transthyretin expressed in Escherichia coli BL21(DE3) Star assessed as dissociation constant for TTR-amyloid beta (1 to 42) complex formation at 200 uM at 25 degC pre-incubated with transthyretin before amyloid beta (1 to 42) addition by ITC assay (Rvb = 0.94 +/- 0.04 microM)
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.1, ALogP 3.64, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O
InChIKey: HYTAHRCKAXESOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 433.51, ALogP 2.79, HBA 7, HBD 2, PSA 98.14, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: ZXJGFVGTIKDQMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 589.65, ALogP 4.15, HBA 7, HBD 5, PSA 171.96, QED 0.14
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: DVEYHFXOGUYFBU-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 424.43, ALogP 2.24, HBA 8, HBD 1, PSA 103.18, QED 0.65
Compound (SMILES): O=C1C(O)=CC(=O)c2c(O)cc(O)cc21
InChIKey: RROPNRTUMVVUED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 206.15, ALogP 0.92, HBA 5, HBD 3, PSA 94.83, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: HAVJVJFXQRMACG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.34, ALogP 3.22, HBA 6, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): Cn1c(=O)c(Oc2ccccc2)cc2cnc(NC3CCOCC3)nc21
InChIKey: MQCPQHIQHJWGCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.39, ALogP 2.71, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
InChIKey: MTCJZZBQNCXKAP-KSYZLYKTSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.23, ALogP -2.2, HBA 7, HBD 5, PSA 144.35, QED 0.42
Compound (SMILES): C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
InChIKey: WIGNNIARPGHXFO-JTQLQIEISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.38, ALogP 1.89, HBA 10, HBD 1, PSA 112.64, QED 0.51
Compound (SMILES): C[C@@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: BIWWSRSPBBUSCN-QMMMGPOBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 383.38, ALogP 2.27, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SEHFUALWMUWDKS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.09, ALogP -1.1, HBA 3, HBD 3, PSA 103.02, QED 0.5
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: SXKBTDJJEQQEGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 741.46, ALogP 6.51, HBA 9, HBD 3, PSA 155.67, QED 0.14
Compound (SMILES): CCCCCCCCCCC[C@@H](O)CC(=O)O
InChIKey: ATRNZOYKSNPPBF-CYBMUJFWSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 244.38, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)O
InChIKey: HRDUMKHDIFUQGB-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate after 2 to 3 mins by spectrophotometric analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 295.18, ALogP 0.87, HBA 3, HBD 4, PSA 120.85, QED 0.6
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Positive allosteric modulatory activity at recombinant human glycine alpha1 receptor expressed in HEK293 cells assessed as potentiation of glycine-induced response at -50 mV holding potential in presence of fructose by whole cell patch clamp method
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-tagged p38alpha by fluorescence polarization method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): O=C(O)c1c[nH]c(-c2ccccc2)n1
InChIKey: XCAXKZJNJCKTQH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 188.19, ALogP 1.77, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
InChIKey: RCKYSTKYIVULEK-DEOSSOPVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using peptide substrate after 45 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 338.39, ALogP 4.2, HBA 5, HBD 0, PSA 75.12, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 wildtype protease using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorescence assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIKey: QMPOXUWXLXEAHD-INIZCTEOSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Modulatory activity at GluA2 receptor LBD
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.45, ALogP 2.24, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChIKey: AOKQNZVJJXPUQA-KQYNXXCUSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of m7GDP fluorescent probe binding to recombinant eIF4E (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.26, ALogP -3.14, HBA 9, HBD 6, PSA 197.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: DBXZXNJCPSGVAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 3.89, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
InChIKey: IXORZMNAPKEEDV-OBDJNFEBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.38, ALogP 1.03, HBA 5, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): O=C(O)c1conc1O
InChIKey: JLPHBZYAQYOJND-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 125 uM after 5 mins by calorimetric assay relative to control
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 129.07, ALogP 0.08, HBA 4, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NO
InChIKey: YPYUWBDOEMPXSK-ZZXKWVIFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of Clostridium botulinum BoNT/A using SNAP-25 as substrate by FRET analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 197.62, ALogP 1.86, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): N[C@H]1C=C(C(=O)O)CCC1
InChIKey: ZCGFCFMGAXXBTD-ZCFIWIBFSA-N
Target: Ornithine aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P04181
Assay: Inhibition of human recombinant OAT using 1 mM alpha-ketoglutarate as substrate
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 141.17, ALogP 0.51, HBA 2, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): O=C(O)c1nsnc1O
InChIKey: FVZITYNLUYJDOE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A using pyruvate as substrate and NADH as cofactor at 125 uM after 5 mins by calorimetric assay relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 146.13, ALogP -0.06, HBA 5, HBD 2, PSA 83.31, QED 0.58