lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: O-acyltransferase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8I3N393
Assay: Inhibition of DGAT1 in dog liver microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to N-terminal domain human Gal-8 expressed in Escherichia coli BL21star (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: HPODOLXTMDHLLC-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Affinity Biochemical interaction: (Scintillation proximity assay) EUB0002212a EZH2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Macaca fascicularis
UniProt: B3Y652
Assay: Agonist activity at TLR7 in cynomolgus monkey whole blood assessed as induction of IFNalpha production
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced Stat5 phosphorylation in CD3+CD4+ cells preincubated for 30 mins followed by IL2 stimulation and measured after 15 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 5.3, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild-type IDH1 (unknown origin)
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 2, PSA 90.68, QED 0.76
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
InChIKey: YFHRCLAKZBDRHN-MRXNPFEDSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human fibroblast
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.5, ALogP 4, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIKey: ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K-delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) and Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) Recombinant Human Protein was purchased from Eurofins (St Charles, Mo.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.).The kinase reaction was conducted in polystyrene 384-well Greiner Bio-one white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 2%. The PI3Kδ assay was carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 2 μM ATP, 0.5 μCi [γ-33P] ATP, 3.4 nM PI3Kδ. Reactions were incubated for 120 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 163 mM potassium phosphate pH 7.8, 20% glycerol, 25 mM EDTA. The final concentration of SPA beads is 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1500 rpm for 10 min, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent of the solvent control activity versus the log of the inhibitor concentration using the GraphPad Prism 6.0 software.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 432.89, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused LXR LBD (unknown origin) expressed in HEK293T cells incubated for 24 by BrightGlo reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.17, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1
InChIKey: AQDWDWAYVBQMAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 6049 nM (pChEMBL 5.21999979019165)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
InChIKey: UOFYSRZSLXWIQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 0.399 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.54, ALogP 4.51, HBA 7, HBD 3, PSA 98.41, QED 0.33
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 3.32 nM (pChEMBL 8.479999542236328)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-CTZPLLSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bioluminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1120.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UQHGZONWCQCFEK-WYLKAJGDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bioluminescent assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1106.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SKSVLYVQUOGPSM-OLBHHIGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bioluminescent assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1124.17
Compound (SMILES): Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.42, ALogP 2.8, HBA 7, HBD 0, PSA 77.25, QED 0.55
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding Assay: Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by competition binding assay (Schilling K. and Liao S., The Prostate, 1984; 5(6):581-588). Cytosol preparations and 1 nM [3H]mibolerone were incubated with increasing concentrations of test compounds. To determine non-specific binding, parallel incubations were carried out using excess of unlabelled testosterone. After incubation, bound and free steroids were separated by treatment with dextran-coated charcoal suspension. Bound radioactivity was determined by counting of supernatant fraction in scintillation fluid. Radioactivity was measured using a Microbeta counter. All data points were done as quadrublicates. Dissociation constant of [3H]mibolerone for rat androgen receptor was determined by saturation binding assay obtained from ventral prostates of castrated rats essentially as described (Isomaa V. et al., Endocrinology, 1982; 111(3):833-843).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HNFMVVHMKGFCMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of MRP4 (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of recombinant human CLpP using Ac-WLA-AMC as substrate preincubated for 60 mins followed by substrate addition by fluorescence based assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human CA13 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 455.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Binding affinity to mouse galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of c-MYC (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Mus musculus
UniProt: P28063
Assay: Inhibition of LMP7 in mouse A20 cells by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Fluor 647-labeled Bim peptide C binding to human N-terminal GST-tagged-Mcl-1 expressed in Escherichia coli incubated for 120 to 180 mins by lanthascreen TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Macaca fascicularis
UniProt: B3Y652
Assay: Agonist activity at TLR7 in cynomolgus monkey whole blood assessed as induction of TNFalpha production
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 in human PBMC assessed as reduction in IL6-induced Stat3 phosphorylation in CD3- CD4+ cells preincubated for 30 mins followed by IL6 stimulation and measured after 15 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 5.3, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin)
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 2, PSA 90.68, QED 0.76
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIKey: ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: PI3K delta Scintillation Proximity Assay: [γ-33P]ATP (10 mCi/mL) was purchased from Perkin-Elmer (Waltham, Mass.). Lipid kinase substrate, D-myo-Phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2)D (+)-sn-1,2-di-O-octanoylglyceryl, 3-O-phospho linked (PIP2), CAS 204858-53-7, was purchased from Echelon Biosciences (Salt Lake City, Utah). PI3Kδ (p110δ/p85α) was purchased from Millipore (Bedford, Mass.). ATP, MgCl2, DTT, EDTA, MOPS and CHAPS were purchased from Sigma-Aldrich (St. Louis, Mo.). Wheat Germ Agglutinin (WGA) YSi SPA Scintillation Beads was purchased from GE healthcare life sciences (Piscataway, N.J.). The kinase reaction was conducted in polystyrene 384-well matrix white plate from Thermo Fisher Scientific in a final volume of 25 μL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 μM PIP2, 20 μM ATP, 0.2 μCi [γ-33P] ATP, 4 nM PI3Kδ. Reactions were incubated for 210 min and terminated by the addition of 40 μL SPA beads suspended in quench buffer: 150 mM potassium phosphate pH 8.0, 20% glycerol. 25 mM EDTA, 400 μM ATP. The final concentration of SPA beads was 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1800 rpm for 10 minutes, the radioactivity of the product was determined by scintillation counting on Topcount (Perkin-Elmer). IC50 determination was performed by fitting the curve of percent control activity versus the log of the inhibitor concentration using the GraphPad Prism 3.0 software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 432.89, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GAL4-fused Glucocorticoid receptor (unknown origin) expressed in HEK293T cells incubated for 24 by BrightGlo reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.17, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1
InChIKey: AQDWDWAYVBQMAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1
InChIKey: UOFYSRZSLXWIQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Enzymatic Assay: Briefly, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compounds were delivered into the reaction, followed 15-20 minutes later by addition of a mixture of ATP (Sigma, St. Louis Mo.) and 33P ATP (Perkin Elmer, Waltham Mass.) to a final concentration of 10 μM. Reactions were carried out at room temperature for 120 min, followed by spotting of the reaction mixtures onto P81 ion exchange filter paper (Whatman Inc., Piscataway, N.J.). Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. After subtraction of background derived from control reactions containing inactive enzyme, kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle (dimethyl sulfoxide) reactions. IC50 values and curve fits were obtained using Prism (GraphPad Software). Reaction Conditions: Buffer Conditions: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT, and 1% DMSO. ATP concentration: 10 μM. Reaction Time: 2 hours. Compound 3 was tested at 10 concentrations as follows with a comparison to the common kinase inhibitor reference compound staurosporine. Compounds were tested in a 10-point IC50 mode with 3-fold serial dilution starting at 10 uM. Control Compound was tested in a 10-point IC50 with 3-fold serial dilution starting at 20 uM. All kinase reactions were performed at 10 uM ATP. Test concentrations are provided below in molar units (M).
Measurement: IC50 = 0.0911 nM (pChEMBL 10.039999961853027)
Descriptors: MW 487.54, ALogP 4.51, HBA 7, HBD 3, PSA 98.41, QED 0.33
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
InChIKey: FIKPXCOQUIZNHB-WDEREUQCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of H3K14Ac from BAZ2B (unknown origin) preincubated for 30 mins with non-biotinylated peptide followed by addition of biotinylated peptide measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.42, ALogP 2.8, HBA 7, HBD 0, PSA 77.25, QED 0.55
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding Assay: Androgen receptor (AR) binding affinities of test compounds were studied in cytosolic lysates obtained from ventral prostates of castrated rats by competition binding assay (Schilling K. and Liao S., The Prostate, 1984; 5(6):581-588). Cytosol preparations and 1 nM [3H]mibolerone were incubated with increasing concentrations of test compounds. To determine non-specific binding, parallel incubations were carried out using excess of unlabelled testosterone. After incubation, bound and free steroids were separated by treatment with dextran-coated charcoal suspension. Bound radioactivity was determined by counting of supernatant fraction in scintillation fluid. Radioactivity was measured using a Microbeta counter. All data points were done as quadrublicates. Dissociation constant of [3H]mibolerone for rat androgen receptor was determined by saturation binding assay obtained from ventral prostates of castrated rats essentially as described (Isomaa V. et al., Endocrinology, 1982; 111(3):833-843).
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli using AC-WLA-AMC as substrate measured every 5 mins for 1 hr by fluorescence based analysis
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 237.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of DGAT1 in rat adipose tissue assessed as reduction in triacylglycerol synthesis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin-1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome subunit beta type-5 (SINGLE PROTEIN), Mus musculus
UniProt: O55234
Assay: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Fluor 647-labeled Bim peptide C binding to human N-terminal GST-tagged Bcl-xL expressed in Escherichia coli incubated for 120 to 180 mins by lanthascreen TR-FRET assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin) expressed in human U2OS cells assessed as induction of NF-kappaB driven TNFalpha production by luciferase reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 in human A549 assessed as reduction in IL31-induced Stat3 phosphorylation preincubated for 30 mins followed by IL31 stimulation and measured after 15 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR1 by ELISA method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: MRWFZSLZNUJVQW-DEOSSOPVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.58, ALogP 5.3, HBA 5, HBD 1, PSA 60.69, QED 0.41
Compound (SMILES): C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O
InChIKey: NEQYWYXGTJDAKR-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.8, ALogP 2.92, HBA 5, HBD 2, PSA 90.68, QED 0.76
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIKey: ZQPDJCIXJHUERQ-QWRGUYRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Scintillation Proximity Assay: The kinase reaction was conducted in polystyrene 384-well matrix white plate from Thermo Fisher Scientific in a final volume of 25 uL. Inhibitors were first diluted serially in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 0.5%. The PI3K assays were carried out at room temperature in 20 mM MOPS, pH 6.7, 10 mM MgCl2, 5 mM DTT and CHAPS 0.03%. Reactions were initiated by the addition of ATP, the final reaction mixture consisted of 20 uM PIP2, 20 uM ATP, 0.2 uCi [gamma-33P]ATP, 4 nM PI3Kdelta. Reactions were incubated for 210 min and terminated by the addition of 40 uL SPA beads suspended in quench buffer: 150 mM potassium phosphate pH 8.0, 20% glycerol. 25 mM EDTA, 400 uM ATP. The final concentration of SPA beads was 1.0 mg/mL. After the plate sealing, plates were shaken overnight at room temperature and centrifuged at 1800 rpm for 10 minutes, the radioactivity of the product was determined by scintillation counting on Topcount (PerkinElmer).
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 432.89, ALogP 3.12, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2
InChIKey: JYTIXGYXBIBOMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in HEK293T cells incubated for 24 by BrightGlo reagent based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 5.17, HBA 5, HBD 1, PSA 84.66, QED 0.41
Compound (SMILES): C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJKOYZFVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5cncc(-c6cccc(F)c6)c5[nH]4)c3c2)c1
InChIKey: AQDWDWAYVBQMAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 370.43, ALogP 2.13, HBA 3, HBD 3, PSA 91.22, QED 0.72