lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: GXDGYNVUVVWKTI-NSHDSACASA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 391.46, ALogP 3.07, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-].[Na+]
InChIKey: QCVIFBRTTLMEOV-YPKROFLLSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET-1 from ET-B receptor in human Girardi heart cells incubated for 4 hrs by gamma counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 641.81, ALogP 4.82, HBA 7, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1
InChIKey: OJNZEZBFRGRPKQ-IXDZKQDKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 387.39, ALogP 4.2, HBA 4, HBD 3, PSA 103.7, QED 0.43
Compound (SMILES): Cc1cc2ncccc2cc1C(C)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: DONFIWAAXBRKAI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 426.46, ALogP 4.2, HBA 6, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PANOGUNQLPQRGR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.64, ALogP 1.88, HBA 9, HBD 1, PSA 128.91, QED 0.35
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3cc(F)c(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIKey: CHNWNUVCJSDKKR-FIRPJDEBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 498.57, ALogP 4.91, HBA 6, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): O=C(NN=C1CCCCC1)c1cc2ccccc2cc1O
InChIKey: HEDXCCXRAATJCX-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by PAGE-based cleavage assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 282.34, ALogP 3.6, HBA 3, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3ccc(-c4cccc(C(=N)N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: AYLXZLYEGDFVDA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 573.68, ALogP 5.94, HBA 6, HBD 4, PSA 148.04, QED 0.14
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnco2)cc1)c1ccccc1
InChIKey: CFHYBLZZANICEX-CCUDOUGISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.5, ALogP 6.81, HBA 3, HBD 1, PSA 63.33, QED 0.26
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nc(C(F)(F)F)cs1
InChIKey: CPGRVJNPANSCNF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.33, ALogP 3.96, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CO[C@@H]1CCN(c2cc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)ccn2)C1
InChIKey: ZKZLLJKBBHAZRM-HZPDHXFCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.49, ALogP 0.23, HBA 7, HBD 0, PSA 93.01, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccco1
InChIKey: FASTVWQODNAIMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 286.32, ALogP 1.75, HBA 7, HBD 2, PSA 119.86, QED 0.82
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(F)cc3)cccc12
InChIKey: YVAUWKFKBAPCIA-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 547.65, ALogP 5.04, HBA 4, HBD 3, PSA 104.37, QED 0.29
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCc3ccccn3)c2C)n1
InChIKey: JZQZCUWNCQINGS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.43, ALogP 1.52, HBA 6, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1ccc(C(C)(C)C)n1
InChIKey: CPJWKHVICZOPSC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 459.55, ALogP 3.63, HBA 8, HBD 2, PSA 112.88, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1
InChIKey: PRGGCBWEBFBAES-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to recombinant FABP4 (unknown origin) expressed in Escherichia coli by sypro orange dye-based TdF assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.82, ALogP 3.36, HBA 6, HBD 2, PSA 84.31, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIKey: CPCBQVROYOGMHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 346.43, ALogP 3.61, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@](C)(Cc1ccc(F)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: MDLMPNJSJMRMDM-UTRFGKMMSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1713
Compound (SMILES): N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)ns1
InChIKey: QDAZJEMOLDXXHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.17, ALogP 3.36, HBA 5, HBD 1, PSA 78.67, QED 0.94
Compound (SMILES): COc1ccc2[nH]c(=O)c(CNc3ccc(C#N)c(OC)c3)cc2c1
InChIKey: GSWUVXVESIYSLI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.36, ALogP 3.03, HBA 5, HBD 2, PSA 87.14, QED 0.75
Compound (SMILES): CCOC(=O)N1CCSC(c2cccs2)CC1
InChIKey: NSCONUJRWPNDSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 290000 nM (pChEMBL 3.5399999618530273)
Descriptors: MW 271.41, ALogP 3.38, HBA 4, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
InChIKey: PLWHCCLEGCBROD-UEJPKYANSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1723.02
Compound (SMILES): O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12
InChIKey: FEJCKYYKSNIWCL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.54, ALogP 2.26, HBA 10, HBD 1, PSA 97.12, QED 0.49
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc3C(=O)O)sc2c1
InChIKey: UQPINUZUUFAWJK-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 515.37, ALogP 6.42, HBA 5, HBD 3, PSA 104.73, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ANOKIDNARRBCBZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.56, ALogP 3.06, HBA 9, HBD 1, PSA 114.07, QED 0.42
Compound (SMILES): O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccc(F)cc2)cc1
InChIKey: YGRQNPPZSQKOEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: DPEUWKZJZIPZKE-XUBPDHCDSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Agonist activity at recombinant human GPR1 expressed in CHOK1 PathHunter cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by luminescence assay
Measurement: EC50 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2687.28
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3c(Cl)cccc3Cl)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: LZXVCCVITMMBRN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.26, ALogP 3.6, HBA 7, HBD 2, PSA 122.99, QED 0.45
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(N4CC(F)(F)C4)CC3)cc2C1=O
InChIKey: HSYLYLDWUSADHO-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 571.6, ALogP 2.97, HBA 8, HBD 2, PSA 106.31, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccc(C#N)cc1)C1=NCCN12
InChIKey: RBMKFLBLSDBJPN-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.53, ALogP 1.54, HBA 8, HBD 1, PSA 106.78, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(NC(CO)CO)c(C(N)=O)cnn3c2)cn1
InChIKey: UJUWUURVSZMSHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 357.37, ALogP 0.27, HBA 8, HBD 4, PSA 135, QED 0.48
Compound (SMILES): COc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1
InChIKey: ZELRHOQKEVUKAL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.84, ALogP 4.55, HBA 4, HBD 2, PSA 77.24, QED 0.71
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN(C)C
InChIKey: ZDINBSHEURZXDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.65, ALogP 2.2, HBA 8, HBD 1, PSA 60, QED 0.67
Compound (SMILES): Br.CN1CCSC(c2ccc(-c3ccccc3)cc2)C1
InChIKey: KLSMDUGADBHQPE-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.41, ALogP 4.07, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cccc(Cl)c1.Cl
InChIKey: WAHQCCVEZYKGAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.06, ALogP 6.43, HBA 3, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: ZXTKJUWBSLEFKA-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.57, ALogP 3.27, HBA 5, HBD 3, PSA 101.98, QED 0.14
Compound (SMILES): CCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: JGOKPWGGEOBEBB-LJQANCHMSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 443.55, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(CN3CCc4ccccc4C3)c2C)n1
InChIKey: CTDZHCFCGLPMDZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.41, ALogP 2.13, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cn2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc2n1
InChIKey: DVRPLTLMNWEZGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.67, ALogP 3.81, HBA 7, HBD 2, PSA 98.63, QED 0.36
Compound (SMILES): Cl.Cn1cc2c(nc(N3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: LMRNJOFSFZXRKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.35, ALogP 0.68, HBA 9, HBD 1, PSA 89.31, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)N(C)[C@H]3CCN(C#N)C3)[nH]c2c1
InChIKey: IJTONWPTRNPZBZ-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.46, HBA 6, HBD 1, PSA 102.05, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc1F
InChIKey: PJJVSCGPLPJCPE-HSZRJFAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 4.24, HBA 4, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: HXMVBHNALOHNIT-MRXNPFEDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.39, ALogP 2.63, HBA 5, HBD 3, PSA 146.84, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3o2)CC1
InChIKey: QMBLWECQKYCCTF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-Histamine from human histamine 4 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 244.29, ALogP 1.82, HBA 3, HBD 0, PSA 36.69, QED 0.77
Compound (SMILES): CC(=O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDZMNCCKUUOJEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 256.28, ALogP 0.25, HBA 4, HBD 2, PSA 106.33, QED 0.75
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: OFBKUZQSUNKPDW-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 793.11, ALogP 5.19, HBA 6, HBD 4, PSA 142.7, QED 0.12
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(Cl)cc3)C2)ccc1C(=O)O
InChIKey: IVOPBXVEMXJQKH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 5.47, HBA 3, HBD 1, PSA 62.54, QED 0.59
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)cc1
InChIKey: HZVHRWXDXNBSAG-DBMOCJLXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1708.04
Compound (SMILES): Cc1ncc(C(=O)N[C@@H](CC2CCC3CCCCC3C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccc(CN)cc2)s1
InChIKey: AHJNDDZOGGKNRY-BRSBMCIASA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 699.98, ALogP 4.82, HBA 8, HBD 4, PSA 160.35, QED 0.21
Compound (SMILES): O=C(Oc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: KKZIJPWTADLPPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 74790 nM (pChEMBL 4.130000114440918)
Descriptors: MW 350.37, ALogP 3.11, HBA 5, HBD 0, PSA 62.99, QED 0.66
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: SLMALBSPTNEMAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.67, ALogP 3.14, HBA 9, HBD 1, PSA 99.71, QED 0.39
Compound (SMILES): COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@H](C(=O)N(C)C)C4)c1
InChIKey: FZCDZTJYZBKDBO-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.55, ALogP 2.91, HBA 7, HBD 0, PSA 73.66, QED 0.59
Compound (SMILES): Nc1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)cn1
InChIKey: RDFXPHZHKQOXAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.42, ALogP 4.83, HBA 6, HBD 1, PSA 78.33, QED 0.48
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4n(c(=O)c3)CCn3c-4cc4c(F)cccc43)cc12
InChIKey: ZJTCYEWZUHYROJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 628.66, ALogP 5.6, HBA 7, HBD 1, PSA 106.55, QED 0.27
Compound (SMILES): CN1CCN(c2nc(-c3ccccn3)ncc2Cc2ccccc2F)CC1
InChIKey: YLANGMBYIWXMGD-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.44, ALogP 3.02, HBA 5, HBD 0, PSA 45.15, QED 0.71
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(-n3cccn3)cc2o1
InChIKey: XDQQMKRCUAMWBO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 241.25, ALogP 1.44, HBA 5, HBD 1, PSA 74.05, QED 0.74
Compound (SMILES): COc1cc(NC(=O)CSCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: RTKJPHWZBQIUQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 574.7, ALogP 5.8, HBA 8, HBD 2, PSA 103.71, QED 0.23
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCCC3)c3cc(N)ccc23)c1
InChIKey: YGVSSJMLNYVAJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.48, ALogP 4.64, HBA 3, HBD 2, PSA 56.97, QED 0.54
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: VUJKWDPRLOTRFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 379.82, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): c1ccc(Oc2ccc(-c3nnco3)cc2)cc1
InChIKey: IZJZIHIFVZMYQH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.25, ALogP 3.53, HBA 4, HBD 0, PSA 48.15, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)C1(Cc2ccc(F)cc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: MOENSVDMWUJSGJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.43, ALogP 4.22, HBA 6, HBD 0, PSA 85.27, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1cc(OCc2ccccc2)cc(C(=O)NCCc2ccccc2)c1
InChIKey: BMPXIXYIJSWPOS-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.46, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: FKOCPQACEHKSNI-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.21, ALogP 4.2, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS
InChIKey: XPPHMKMLQGIPJP-LIFKHAEASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1583.74
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(F)cc1.Cl
InChIKey: VPWQYZKGLPZXEJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.56, ALogP 5.33, HBA 2, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: MMYYEXLBLFTMSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.83, ALogP 2.24, HBA 4, HBD 2, PSA 103.25, QED 0.89
Compound (SMILES): C=C(C)Cn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: HOOBRTUUAXPHND-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.53, ALogP 5.19, HBA 7, HBD 3, PSA 123.89, QED 0.36
Compound (SMILES): [O-][S+](Cc1csc(-c2cccs2)n1)C(c1ccccc1)c1ccccc1
InChIKey: LDQJQKBMDWDTEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.57, ALogP 5.91, HBA 4, HBD 0, PSA 35.95, QED 0.38
Compound (SMILES): NCc1cc2cc(I)ccc2[nH]1
InChIKey: PQHGYSCROZCOLU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 272.09, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CCc5c[nH]c6ccccc56)cc4)c12)CCC3
InChIKey: AMQBWOYECSPEQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 436.52, ALogP 4.54, HBA 5, HBD 3, PSA 101.62, QED 0.38
Compound (SMILES): Cc1c(N2CCN(CC3CCCCC3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZKCLBPODWZHTRM-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.68, ALogP 4.05, HBA 7, HBD 1, PSA 76.5, QED 0.46
Compound (SMILES): CCOCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1
InChIKey: DDHHTBRNFPVKDN-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.42, ALogP 3.62, HBA 6, HBD 1, PSA 86.11, QED 0.62
Compound (SMILES): Cc1cc(O)c2c(c1)[C@H](O)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1C2=O
InChIKey: DCWFHKXKKWCTRD-RKLKDSAASA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Bos taurus
UniProt: F1MN93
Assay: Inhibition of calf thymus DNA topoisomerase 1 assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by Genview nucleic acid staining based agarose gel electrophoresis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 276.29, ALogP 0.45, HBA 5, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)CC4CCNC4)cc32)CC1
InChIKey: AUNARTGFPCUIRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.75, ALogP 3.15, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: BEUBRPNYPDIGOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.48, ALogP 6.16, HBA 5, HBD 1, PSA 74.59, QED 0.39
Compound (SMILES): CCNc1ccccc1C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: NLOHWISSYAQRQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 280.33, ALogP 3.25, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2ncc(-c3ccccc3)[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: XCPVMJBGFUIKDC-GDLZYMKVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 550.06, ALogP 8.03, HBA 3, HBD 3, PSA 95.08, QED 0.17
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: DCRCANSGLMNLEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.46, ALogP 4.45, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(C#N)cc3)nc(C(=O)N3CCC[C@@H](N)C3)c2C)cc1
InChIKey: MYWJNHASCSTXNX-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.5, ALogP 3.59, HBA 5, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCOCC2)nn1
InChIKey: BTBLXXRZUHCDOF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.65, ALogP 3.13, HBA 10, HBD 1, PSA 115.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3ncc(CC(C)C)o3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: NDBVOXRTFNEYIG-LMOVPXPDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500, ALogP 6.34, HBA 6, HBD 2, PSA 118.46, QED 0.32
Compound (SMILES): Cc1nc(-n2ncc(C(=O)NCc3cccs3)c2C)[nH]c(=O)c1C
InChIKey: LFJKOTPYTWPOBP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 343.41, ALogP 1.87, HBA 6, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)CCc1cccnc1
InChIKey: GCECYKKCQUNWIU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.61, ALogP 2.46, HBA 9, HBD 3, PSA 159.05, QED 0.24
Compound (SMILES): N#Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3ccccc32)cc1
InChIKey: PWDSWILKMGWZLG-MXNGAVTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 550.6, ALogP 4.52, HBA 6, HBD 3, PSA 157.75, QED 0.32
Compound (SMILES): Nc1nc(N2CCNCC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GUHCLCYLXMLIOC-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 509.35, ALogP -2.23, HBA 13, HBD 7, PSA 238.64, QED 0.2
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MBGIPXRGJFFVJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.55, ALogP 3.17, HBA 6, HBD 3, PSA 147.09, QED 0.18
Compound (SMILES): COc1ccc(-c2nc(NCCCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1
InChIKey: DRPLPHQOSBKGMC-MHWRWJLKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 552.63, ALogP 6.19, HBA 7, HBD 4, PSA 117.73, QED 0.06
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: BBAPBCFCILVQKM-RJGXRXQPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 647.69, ALogP -0.86, HBA 7, HBD 9, PSA 265.69, QED 0.07