lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(CN(c2ccc(CCCC(=O)O)cc2)S(C)(=O)=O)cc1
InChIKey: HPSJSGKFRUZCFJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 403.54, ALogP 4.4, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): C[N+]1(CCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCOCC1.[I-]
InChIKey: YPZOTGNAGRWQOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 402.47, ALogP 2.65, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: QXVFEIPAZSXRGM-DJJJIMSYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: WOHRHWDYFNWPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 468.58, ALogP 4.23, HBA 5, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): COCCOCOc1cc(C)c(-c2ccc3cc(C(=O)O)ccc3c2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: GTQRCNNQKSSSCI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P28700
Assay: Transactivation of Gal4-LBD fused mouse RXRalpha (218 to 467) transfected in african green monkey CV1 cells assessed as luciferase activity at after 6 hrs by Dual-light chemiluminescent assay
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 535.08, ALogP 7.63, HBA 4, HBD 1, PSA 64.99, QED 0.23
Compound (SMILES): c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1
InChIKey: QGWNGFYEPGNYNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(-c3cccc(C)n3)nc3ccccc23)ccn1
InChIKey: GQEJUXJAPUMCSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.39, ALogP 4.45, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: OKTAHYIBQBPCBY-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 329.31, ALogP 2.38, HBA 6, HBD 1, PSA 103.06, QED 0.5
Compound (SMILES): Cc1cccc(-c2cc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: OUYYGKQETOODJA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1cc(-c2nscc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: ZTVIQFFINYCDOR-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: UZDOVKIBOJKBRO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 672.73, ALogP 6.46, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1
InChIKey: AGHMFEHJWZVACU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.5, ALogP 4.63, HBA 6, HBD 3, PSA 95.59, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1
InChIKey: KMWZKNHCFZNBFL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.55, ALogP 5.05, HBA 6, HBD 3, PSA 95.59, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PKOKKGWFSDPGGQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.49, ALogP 4.35, HBA 6, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
InChIKey: BGXPXERSQBZILH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 586.68, ALogP 8.08, HBA 6, HBD 6, PSA 121.38, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: PBODNFSXTGVHIU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.48, ALogP 4.95, HBA 6, HBD 2, PSA 101.29, QED 0.4
Compound (SMILES): CCN(CC)C(=S)Nc1sc2ccccc2c1C(=O)O
InChIKey: DILOLRJPQSGFKE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.43, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: ZXLCWBVSUWKBBU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.48, ALogP 6.27, HBA 5, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: NFRNVFLIULAQST-ZETCQYMHSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human Y-79 cells assessed as inhibition of CRF-induced cAMP production after 30 mins by HTRF analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 424.66, ALogP 5.52, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccccc3Cl)nc3ccccc23)n[nH]1
InChIKey: NQFJXYKOQSRMCX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Sc3cccc(Cl)c3)nc3ccccc23)n[nH]1
InChIKey: IBWNGAFCNXNEDG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: ZGDGWVKORMETFB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.53, ALogP 4.2, HBA 6, HBD 2, PSA 110.32, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3cc(C(=O)N4CCCC4)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: AOVQBOCWSBTAIM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 543.57, ALogP 4.73, HBA 6, HBD 2, PSA 110.32, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: XKEXLBKETGLOPJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.95, ALogP 5.8, HBA 7, HBD 0, PSA 74.83, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: VKDWJVVFVAOVSI-OUKQBFOZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 466.59, ALogP 5.89, HBA 6, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: MDGWFKBCHGOIRO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 519.53, ALogP 5.45, HBA 7, HBD 0, PSA 74.83, QED 0.3
Compound (SMILES): Cc1cc(-c2[nH]ncc2C)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIKey: KFVOKCIYVVCZGF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.53, ALogP 5.75, HBA 6, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: DLFAZPBXJQLULP-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at CRF1 receptor in human Y79 cells assessed as inhibition of CRF-stimulated cAMP production by HTRF method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 377.87, ALogP 3.86, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: VPICTYHNLMNLMP-SOFGYWHQSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 544.54, ALogP 5.79, HBA 8, HBD 2, PSA 102.55, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncn1
InChIKey: LCFLTITYNXLCQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  3370 nM (pChEMBL 5.4720001220703125)
Descriptors: MW 268.1, ALogP 3.04, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1ccc(C(NN=C(N)N)[PH](=O)O)cc1
InChIKey: SNZCQHCDDUOMCH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 242.22, ALogP 0.24, HBA 3, HBD 4, PSA 113.73, QED 0.26
Compound (SMILES): O=C(N1CCC2(CCCCC2)C1)C1(c2ccccc2)CC1
InChIKey: KYTGICHJQRECNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsomes fraction
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 283.42, ALogP 3.9, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1
InChIKey: AMVDNFIQANYLEW-LOSJGSFVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCCN(CCc1ccc(O)cc1)C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MGHIXPKFVULGHX-FQEVSTJZSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of exogenously transfected human Gli2 delta-N-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 415.53, ALogP 5.21, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCc1ccc(I)cc1
InChIKey: CHNDCIZHUHJCNX-YVGKDXFMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 445.38, ALogP 4.19, HBA 3, HBD 3, PSA 66.48, QED 0.24
Compound (SMILES): Cl.O=c1n(C[C@@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-DBKRXAPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor expressed in CHO cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@H]34)c1
InChIKey: AAYGPIMYNPLWPB-JRFVFWCSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccc(OCCN2CCOCC2)c(Br)c1
InChIKey: UGKWROJURXRIIU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.35, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.69
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)NS(=O)(=O)CCC2
InChIKey: AAAWKNFGNGANRE-UKILVPOCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 510.66, ALogP 2.8, HBA 6, HBD 4, PSA 112.46, QED 0.35
Compound (SMILES): O=[N+]([O-])OC1CC(O[N+](=O)[O-])C(O)CC1O
InChIKey: KYZQWVCQKNLHJE-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte glutathione reductase
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 238.15, ALogP -1.34, HBA 8, HBD 2, PSA 145.2, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]cc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: CZALFCGDZVQCEV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.28, ALogP 5.52, HBA 4, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ccc(Br)o1
InChIKey: GVUATWMKHYIUJK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.2, ALogP 4.25, HBA 4, HBD 1, PSA 54.71, QED 0.61
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: SKTWFEGEMQWEMT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: ZLLVQOSTXBHAIP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.51, ALogP 5.08, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): CC(Oc1ccc(Cl)c2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: GLTFYQGPSRCSKC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.27, ALogP 5.87, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: PSGFUTMQBCOQRG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 350.81, ALogP 4.61, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): CSc1nc(N)nc(-c2ccccc2)n1
InChIKey: WXNISKFTJGYTJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human N-terminal GST-tagged HSP90alpha expressed in Escherichia coli after 1 hr using 10 mM of ATP and malachite green by microplate reader
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 218.28, ALogP 1.84, HBA 5, HBD 1, PSA 64.69, QED 0.78
Compound (SMILES): CC(Oc1cccc2c1ccc[n+]2[O-])c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: KWGAZSLMUCKQFA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in presence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.81, ALogP 3.85, HBA 5, HBD 0, PSA 66.88, QED 0.41
Compound (SMILES): C[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: PPCMZJZCQJICAL-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 389.81, ALogP 3.64, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21
InChIKey: XOZSUDLFWVLVDJ-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.86, ALogP 4.42, HBA 4, HBD 2, PSA 79.53, QED 0.6
Compound (SMILES): O=C(O)c1cn([C@H](CO)C2CCCCC2)c2ccc(Cc3cccc(Cl)c3F)cc2c1=O
InChIKey: YKTLLZRLPKVVDB-JOCHJYFZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 457.93, ALogP 5.2, HBA 4, HBD 2, PSA 79.53, QED 0.53
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1
InChIKey: JSGXAYKHXNUQAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor FV3.28,3.29LM mutant expressed in HEK293 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.94, ALogP 4.52, HBA 4, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZJJOMPTIHBGHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.45, ALogP 2.51, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQBRASLBYJYZLM-CMDGGOBGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 466.56, ALogP 4.36, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: JSQUVSOHRBZSNW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.48, ALogP 2.26, HBA 7, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): c1cc2cc(OCCN3CCCC3)ccc2[nH]1
InChIKey: FDOWEILQVKNEMH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 321000 nM (pChEMBL 3.490000009536743)
Descriptors: MW 230.31, ALogP 2.64, HBA 2, HBD 1, PSA 28.26, QED 0.87
Compound (SMILES): O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1c1cccc(Br)c1
InChIKey: JZCUVYNOSDWORZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase Thumb site 2 M423K mutant
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.26, ALogP 3.81, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): Cn1nc(C(=O)NC2CC2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: DXZFQTAPRSQZBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 360.42, ALogP 2.61, HBA 6, HBD 2, PSA 84.73, QED 0.75
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: VRZQAXBLQMWLAF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.97, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: KPUBBCGAMBGWSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 410.48, ALogP 3.65, HBA 6, HBD 2, PSA 84.73, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
InChIKey: CMMFUTDFYILBCW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2(C)C
InChIKey: ZLUXKRIOOANRPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: RXZMYLDMFYNEIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCOCC4)cc3)nc1-2
InChIKey: GPJNTQGFTWMDLA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.54, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCN(C)CC4)c3)nc1-2
InChIKey: LYRJEVGXXUHVHG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 474.61, ALogP 2.56, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): CCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: VMZJLCOUDXEVIH-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.6, ALogP 4.37, HBA 8, HBD 2, PSA 128.95, QED 0.42
Compound (SMILES): C[C@]1(CO)CCC[C@]2(C)[C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13
InChIKey: BDWKHKXSYDEDRO-PVACTHOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE by spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.47, ALogP 3.13, HBA 3, HBD 2, PSA 52.99, QED 0.73
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)OCCO
InChIKey: DAYJDLKGFSGOQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 558.64, ALogP 3.1, HBA 11, HBD 2, PSA 130.76, QED 0.33
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1
InChIKey: HLHOHTNONYACFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 604.68, ALogP 4.24, HBA 10, HBD 2, PSA 143.29, QED 0.29
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: NQNFBVOZVJAWSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.53
Compound (SMILES): C/C=C1/CN2[C@@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: JIGZBLWURVFVNC-MPYFAWNJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of alpha-D-[U-14C]glucopyranoside uptake at human SGLT2 expressed in african green monkey COS1 cells after 30 mins by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.67, ALogP 3.53, HBA 11, HBD 0, PSA 105.23, QED 0.33
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: GUHUHCDILUWHDD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.84, ALogP 1.39, HBA 6, HBD 3, PSA 117.08, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: IRBKAXRPDKBQAF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.9, ALogP 4.53, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2F)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: NMWQGSJOLWAPEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.27, ALogP 2.62, HBA 7, HBD 2, PSA 137.18, QED 0.55
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)nc2n(CCCOC)c1=O
InChIKey: WRAWDTFXMWUPML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.54, ALogP 2.05, HBA 8, HBD 2, PSA 120.24, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: UKKHUVHUTYWSMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.52, ALogP 2.63, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: AKVYMVYDFPHFKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 493.52, ALogP 2.33, HBA 9, HBD 3, PSA 140.47, QED 0.23
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1F
InChIKey: DUPMXUMDYLOVNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1F
InChIKey: XJTRTDJJYIWVNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): C=C1C2(C(=O)NNc3ccccc3)CCC(C2)C1(C)C
InChIKey: GCKSTEXGIZYKMX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP-induced ethidium uptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.38, ALogP 3.51, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RVOYQBIXAYOAAG-YQPYXBGMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1285.56
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-YABIMEHVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): CCOc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: XXHZUORXKGMGAL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.41, ALogP 3.6, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): c1ccc(Oc2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: MVRJFCQZNCIBPF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.46, ALogP 4.99, HBA 4, HBD 1, PSA 43.38, QED 0.67
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1
InChIKey: GIWDZOFKUWCBCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.7, ALogP 2.55, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccccc1N
InChIKey: VEQAODWCBATLTK-REWPJTCUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 582.71, ALogP 0.57, HBA 8, HBD 10, PSA 256.36, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-UDKWCLLRSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCCC(=O)Nc2ccccc2N)cc1
InChIKey: ISMCUYLBTNJMCR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 354.41, ALogP 1.45, HBA 4, HBD 4, PSA 113.32, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HIGOLWVHKIKKPZ-MCEBTLFFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 670.81, ALogP 3.02, HBA 7, HBD 6, PSA 196.95, QED 0.09
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(O)c(O)c3C2=O)ccc1F
InChIKey: SNZJPXSPXXYSJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.27, ALogP 2.34, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: WHPAFCNOHAJCPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.15, ALogP 3.2, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): Clc1cccc(OC(c2ccncc2)C2CCNCC2)c1Cl
InChIKey: MGXQLLRKRSAUPY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: MJAOWQUYFUDQEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)ccc(F)c1Cl
InChIKey: UBRJBFPKZQHPLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.68, ALogP 2.83, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HKBZWCBLPWFHTQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.04, ALogP 7.15, HBA 5, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ZUMBEDFBBFUPEK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.47, ALogP 3.28, HBA 6, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)CSC1=NNC(c2ccccc2)S1
InChIKey: YWARPKICJUGFKM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.44, ALogP 3.64, HBA 5, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-CYZRSLADSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cccc(Cl)c1
InChIKey: QGLSNIDQEFSQHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CNc1nc2[nH]c(-c3ccccc3)cc2c2c1ncn2C
InChIKey: REPJKBLVQPPXEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.33, ALogP 3.16, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
InChIKey: YDGFHFMRNSUOFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.41, ALogP 2.79, HBA 5, HBD 3, PSA 87.63, QED 0.53
Compound (SMILES): CCCCc1ccc(B(O)O)cc1
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 178.04
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RPRMJDRFAFJTHY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-QHEXFSSWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCC4CC4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JVFXFRCEOPWDBA-TUVSTOBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 570.73, ALogP 6.46, HBA 6, HBD 1, PSA 80.59, QED 0.18
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)C1CCc2c(O)cccc2C1
InChIKey: BEZQDVRSAHYQKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.61, ALogP 4.17, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: NRGWSNZJBSMIMP-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 444.51, ALogP 4.19, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
InChIKey: MWUDMNDCUJFTIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.28, ALogP 5.93, HBA 4, HBD 0, PSA 53.06, QED 0.55
Compound (SMILES): CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)O
InChIKey: QYZLWFWVPHXJLV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 462.51, ALogP 3.44, HBA 8, HBD 2, PSA 131.89, QED 0.52
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: RFMFNQXLWCKMTN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIKey: DCCNEGBQLUHRSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 360.89, ALogP 3.98, HBA 6, HBD 0, PSA 70.63, QED 0.75
Compound (SMILES): CCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: VRBXCGKRKUYYIA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.58, ALogP 4.4, HBA 8, HBD 1, PSA 103.82, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: ZTRCQAWKQLDVDC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 539.38, ALogP 8.79, HBA 3, HBD 0, PSA 35.01, QED 0.22
Compound (SMILES): CC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54