lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2cc(F)c(F)cc2F)c2c(Oc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: IIFAMQPKNXRNCV-VMPITWQZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of radioligand from FP receptor
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 555.36, ALogP 6.21, HBA 5, HBD 1, PSA 77.4, QED 0.23
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of the Excitatory Amino Acid Transporter 1 (EAAT1, SLC1A3) as assessed by a phenotypic impedance-based assay detecting changes in cell morphology by L-glutamate uptake in HEK-293 JumpIN-SLC1A3 cells (PubChem AID: 1745862)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
InChIKey: OKGGBPZMSDNNFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 357.86, ALogP 5.66, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: WIUDGBCTJVXBCM-KRWDZBQOSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP-14 (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 422.53, ALogP 2.87, HBA 6, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioid receptor delta 1 in guinea-pig brain homogenate.
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to MOR W318A mutant (unknown origin) expressed in CHO cells after 15 mins by Ca2+ mobilization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-naltrindole from mouse delta opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 161.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc4ccccc4c3)cccc21
InChIKey: QTMBBULSCLIQGT-GXDHUFHOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of radioligand from FP receptor
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 518.54, ALogP 5.92, HBA 5, HBD 1, PSA 77.4, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: QGRVHWHTSMJVAO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]SR48692 from wild type human NTR1 expressed in HEK293 cells
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of DOR (unknown origin)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells by calcium influx assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 by virtual HTS assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18
Compound (SMILES): CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: SPSMUNLXZBAXDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.43, ALogP 5.14, HBA 5, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIKey: PZXJFNOGRSYDFV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by virtual HTS assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.44, ALogP 4.46, HBA 5, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Binding affinity to METTL3/METTL14 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIKey: MVXAWROAJALYHX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.5, ALogP 5.88, HBA 6, HBD 3, PSA 78.52, QED 0.34
Compound (SMILES): CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: IXMITROVYBNKPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
InChIKey: OFMHGXYMLMHJTB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.42, ALogP 4.54, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
InChIKey: LEIAHMPZLJHAET-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.53, ALogP 4.25, HBA 7, HBD 1, PSA 57.18, QED 0.55
Compound (SMILES): COc1cc(Nc2nccc(Nc3cc(C)[nH]n3)n2)ccc1-c1nc2ccccc2s1
InChIKey: HSMLVQPVLGLUCI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.51, ALogP 5.28, HBA 8, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
InChIKey: CZUVMGAHFHQKLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(Nc2ncnc3[nH]ccc23)ccc1-c1nc2ccccc2s1
InChIKey: CXJQAZDGOBZGLJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc[nH]c2n1
InChIKey: OJBMEBMIUCBAAE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 373.44, ALogP 4.99, HBA 6, HBD 2, PSA 75.72, QED 0.46
Compound (SMILES): CCCCc1ccc(O)cc1O
InChIKey: CSHZYWUPJWVTMQ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human His-tagged tyrosinase CD expressed in HEK293 cells assessed as inhibition of melanin production using L-DOPA as substrate
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 166.22, ALogP 2.44, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
InChIKey: KGMVTZZDGKDTEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant full length CA6 by stopped flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FYCODPVDEFFWSR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3Cl)cccc21
InChIKey: RJUJTNQHKHWOLR-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3-2 receptor expressed in CHOK1 cells
Measurement: EC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.37, ALogP 6.07, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
InChIKey: AOUMXCXOJGAKLX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.47, ALogP 5, HBA 7, HBD 2, PSA 84.95, QED 0.43
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1
InChIKey: VANNKDNVAYXPGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): COc1cc(Nc2ncnc3[nH]cnc23)ccc1-c1nc2ccccc2s1
InChIKey: DPBAOWACXDVJKP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.43, ALogP 4.38, HBA 7, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
InChIKey: ZCGDFAQAYLXLJV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: YVZHTPUIVFSOKV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 5.72, HBA 7, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(Cl)cc3F)cccc21
InChIKey: YZPTUXZBDBOUEQ-BJMVGYQFSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of radioligand from FP receptor
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): Clc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1
InChIKey: LRLIJRSPYLLOIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2ccsc12
InChIKey: RSIMWZIJZCXPJV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 5.85, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ccnc2c1
InChIKey: IFTCXKUSJMWVRD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 387.9, ALogP 6.91, HBA 4, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): COc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1-c1nc2ccccc2s1
InChIKey: KLXVOIRVJURYJX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.92, ALogP 6.92, HBA 5, HBD 1, PSA 47.04, QED 0.34
Compound (SMILES): Clc1ccc2c(Nc3ccc(-c4nc5ccccc5s4)c(Cl)c3)ncnc2c1
InChIKey: JBMGNUFDDDRKSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by virtual HTS assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.33, ALogP 6.96, HBA 5, HBD 1, PSA 50.7, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)Nc1nccs1
InChIKey: DVXPHPFMFVWGJV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 219.27, ALogP 1.98, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by virtual HTS assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive KinaseGlo Plus luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: QVNZBDLTUKCPGJ-SHQCIBLASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 (unknown origin) by fluorescence-based FRET assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.58, ALogP 3.43, HBA 6, HBD 3, PSA 117.78, QED 0.34
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.O.O.O
InChIKey: RXDALBZNGVATNY-CWLIKTDRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: MBMQEIFVQACCCH-QBODLPLBSA-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 318.37, ALogP 3.58, HBA 5, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
InChIKey: DGHHQBMTXTWTJV-BQAIUKQQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.45, ALogP 1.85, HBA 8, HBD 2, PSA 104.89, QED 0.49
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): Cn1c(NN)nc2ccccc2c1=O
InChIKey: BQDOAXFBKRUNTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 190.21, ALogP 0.22, HBA 5, HBD 2, PSA 72.94, QED 0.5
Compound (SMILES): Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
InChIKey: ANUSOIHIIPAHJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.17, ALogP 4.56, HBA 3, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): c1ccc(SSc2ccccc2)cc1
InChIKey: GUUVPOWQJOLRAS-UHFFFAOYSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.35, ALogP 4.49, HBA 2, HBD 0, PSA 0, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: NIXIHSCMKWWEOU-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 353.44, ALogP 3.25, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12
InChIKey: RFAXLXKIAKIUDT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PQKHESYTSKMWFP-WZJCLRDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.52, ALogP 1.17, HBA 7, HBD 3, PSA 108.33, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1
InChIKey: XQWZTPWKACKUMJ-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at MOR (unknown origin) assessed as inhibition of DAMGO-induced agonism
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2cn1
InChIKey: IZOHFCRCMJBTBF-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cells after 1.5 hrs
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 497.6, ALogP 3.3, HBA 6, HBD 3, PSA 94.92, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIKey: XXJWYDDUDKYVKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 450.51, ALogP 5.22, HBA 6, HBD 1, PSA 72.5, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: OEUQPIPNLAICFE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met-mediated cell migration of human A549 cells by would healing
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.57, ALogP 6.1, HBA 7, HBD 1, PSA 92.59, QED 0.3
Compound (SMILES): COCCCN1CCN([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6OC)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
InChIKey: JHZWEYCWMPNVEC-DIVCQZSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.78, ALogP 4.69, HBA 10, HBD 2, PSA 123.24, QED 0.22
Compound (SMILES): Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1
InChIKey: QGRVHWHTSMJVAO-ASSNKEHSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Transactivation of LXRbeta
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.9, ALogP 4.52, HBA 5, HBD 1, PSA 88.85, QED 0.5
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: DYLJVOXRWLXDIG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]SR48692 from human NTR1 extracellular loop 1 F127A mutant expressed in HEK293 cells
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 587.08, ALogP 5.77, HBA 7, HBD 2, PSA 115.57, QED 0.28
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12
InChIKey: ZQUSYVORYNBGLG-FQEVSTJZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in CHO cells assessed as Ca2+ mobilization by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 < 156 nM (pChEMBL 6.807000160217285)
Descriptors: MW 522.99, ALogP 4.99, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): C[C@H](OC(=O)N[C@@H]1CN2CCC1CC2)c1ccccc1F
InChIKey: HQYLURGLNKLOQJ-XHDPSFHLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3 receptor by calcium influx assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.35, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: FRHDZWLQTMKUPC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by virtual HTS assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.5, ALogP 4.7, HBA 7, HBD 3, PSA 117.39, QED 0.18
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
InChIKey: XDXWLKQMMKQXPV-QYQHSDTDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Binding affinity to METTL3 (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.48, ALogP 4.56, HBA 6, HBD 3, PSA 114.59, QED 0.4