lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: PILUXIJYFKKUDT-PDGQHHTCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by ELISA assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.4, ALogP 3.92, HBA 7, HBD 1, PSA 93.41, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001201a CSNK1A1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12.Cl
InChIKey: RKTOBFVDHMUFAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Affinity Biochemical interaction: (ITC) EUB0000269cCl NSD3
Measurement: Kd = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.44, ALogP 4.52, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IFNxcexb3 induced pSTAT1 (CD14+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001465a ACVRL1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1
InChIKey: JCCIICHPRAAMGK-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.6, ALogP 2.26, HBA 8, HBD 2, PSA 139.34, QED 0.49
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1
InChIKey: PUQAFIILJICJRR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.4, ALogP 6.24, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity Biochemical interaction: (Kinase-Glo Plus Assay) EUB0001199aCl CSNK1D
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN(C)c1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: RRFFBKGCCWPMLK-OQIWPSSASA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001479a SIK1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 510.96, ALogP 3.08, HBA 9, HBD 1, PSA 108.39, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: CLAUJSRBKSRTGQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Affinity On-target Cellular interaction: (Inhibition of cellular SRF-5 (pH indicator) fluorescence change, read-out for activity was lactate import-dependent intracellular acidification, MCT1-expressing DLD-1 cells) EUB0001677b SLC16A1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.85, ALogP 4.12, HBA 4, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Affinity Biochemical interaction: (Radioactive filter binding assay (10 uM ATP)) EUB0001485aCl MELK
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: GPCRScan assay: inhibition of D5
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: FERGAQDBZAJZNY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 513.97, ALogP 5.19, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIKey: MILBIPKHYWBIPY-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR Exon 21 L858R and Exon 20 T790M Concurrent Mutations: A compound's ability in selectively inhibiting EGFR L858R and T790M concurrent mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR L858R and T790M double mutations. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR L858R and T790M double mutation, was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR L858R and T790M double mutations. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR L858R and T790M double mutation virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR L858R and T790M double mutation (named Ba/F3-EGFR L858R/T790M) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-EGFR L858R/T790M cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.75, ALogP 5.61, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CC4CCOCC4)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: YTGJXFMVMWXTCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 409.53, ALogP 4.27, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): CC(C)N1C[C@H](NC(=O)N2Cc3ccccc3[C@@H]2C)[C@@H](C)C1
InChIKey: IMDMWQYWHACQHO-ZQIUZPCESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4R (unknown origin) by camp reporter assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 301.43, ALogP 3, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
InChIKey: ATSRJSICZUBQJU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 506, ALogP 4.08, HBA 6, HBD 3, PSA 113.08, QED 0.38
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CCC1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-RFNIIBAYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
InChIKey: BFPIOTHCNQDBNL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of recombinant LAR (unknown origin)
Measurement: IC50 = 76410 nM (pChEMBL 4.119999885559082)
Descriptors: MW 228.25, ALogP 3.21, HBA 3, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Binding affinity to full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system assessed as dissociation constant using SAM as substrate by SPR assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CCN1CCN(Cc2cccc3ccccc23)[C@H](CCO)C1
InChIKey: FDUWKETXXFSWBN-GOSISDBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) expressed in human RT-4 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.43, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1
InChIKey: DESVQADCPXYUHA-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length human ALDH1A2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(Br)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UPIPYHXXEKEQBW-ZLUQDIKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from kappa opioid receptor (unknown origin) assessed as inhibition constant incubated for 180 mins by competitive radioligand binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.36, ALogP 2.78, HBA 6, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)N(C)C
InChIKey: NHUYRIDWSHPVGA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as inhibition of dexamethasone-induced transactivation of receptor incubated for 18 hrs by firefly luciferase assay
Measurement: IC50 = 27250 nM (pChEMBL 4.570000171661377)
Descriptors: MW 437.95, ALogP 3.89, HBA 4, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(NC(C)=O)c(C(=O)NCc3cncnc3)cc21
InChIKey: OVENXINRYODYBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.42, ALogP 1.35, HBA 8, HBD 2, PSA 123.28, QED 0.52
Compound (SMILES): O=C(NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O)C1CCOCC1.O=C(O)C(F)(F)F
InChIKey: GJISLSPZZIQUSJ-GNAFDRTKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.05, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: UWECVQGTVIRVDC-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 601.01, ALogP 2.31, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: PILUXIJYFKKUDT-PDGQHHTCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by ELISA assay
Measurement: IC50 = 1633 nM (pChEMBL 5.789999961853027)
Descriptors: MW 527.4, ALogP 3.92, HBA 7, HBD 1, PSA 93.41, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001201a CSNK1D
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT1 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001465a ACVR1
Measurement: IC50 = 5686 nM (pChEMBL 5.25)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1
InChIKey: PUQAFIILJICJRR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.4, ALogP 6.24, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity Biochemical interaction: (Kinase-Glo Plus Assay) EUB0001199aCl CSNK1E
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: CLAUJSRBKSRTGQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human DLD-1 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.85, ALogP 4.12, HBA 4, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Affinity Biochemical interaction: (Radioactive filter binding assay (10 uM ATP)) EUB0001485aCl FLT3
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 256.83 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding affinity to DAPK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: FERGAQDBZAJZNY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 513.97, ALogP 5.19, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIKey: MILBIPKHYWBIPY-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HER2 Exon 20 YVMA Insertion Mutation: A compound's ability in selectively inhibiting Her2 exon 20 YVMA insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with Her2 Exon20 YVMA insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions YVMA (A775_G776ins YVMA), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing Her2 Exon20 YVMA insertions (named Ba/F3-Her2 Exon20 YVMA) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-Her2 Exon20 YVMA cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.75, ALogP 5.61, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 18.52 nM (pChEMBL 7.730000019073486)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1
InChIKey: DESVQADCPXYUHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length human ALDH2 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 4.09, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(Br)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UPIPYHXXEKEQBW-ZLUQDIKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 461.36, ALogP 2.78, HBA 6, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Affinity Biochemical interaction: (Tracer competition assays (Reaction Biology, 10 mM ATP)) EUB0001201a CSNK1E
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-6 induced pSTAT3 (CD3+ cells), JAK1/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001465a BMPR1A
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1
InChIKey: PUQAFIILJICJRR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.4, ALogP 6.24, HBA 2, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl NUAK1
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: CLAUJSRBKSRTGQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human EVSA-T cells by lactate transport assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.85, ALogP 4.12, HBA 4, HBD 2, PSA 100.54, QED 0.65
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Selectivity interaction (KinaseProfile service (enzymatic assay, Milipore)) EUB0001485aCl CAMK2G
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21.[Cl-]
InChIKey: PJKRNPPUSQSCHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: GPCRScan assay: inhibition of H3
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Binding affinity to DAPK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): C[C@H]1CN(c2nc3ccc(C(F)(F)F)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: FERGAQDBZAJZNY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 513.97, ALogP 5.19, HBA 6, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
InChIKey: MILBIPKHYWBIPY-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 611.75, ALogP 5.61, HBA 10, HBD 2, PSA 113.85, QED 0.17
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of human METTL3 expressed in HeLa cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): C/C=C1/CN2CC[C@@]34c5cc(O)c(Br)cc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
InChIKey: UPIPYHXXEKEQBW-ZLUQDIKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at HA-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by Glo Sensor assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 2.78, HBA 6, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-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 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (Tracer competition assays (Reaction Biology)) EUB0001201a MAPK14
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-10 induced pSTAT3 (lymphocytes), TYK2/JAK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001465a ACVR1B
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl CSNK1A1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Selectivity interaction (KinaseProfile service (enzymatic assay, Milipore)) EUB0001485aCl CAMK2D
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant GST-fused DAPK3 (1 to 320 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MYPT1 as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of MARK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: OBERVORNENYOLE-UHFFFAOYSA-N
Target: N(6)-adenosine-methyltransferase catalytic subunit METTL3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C3P7
Assay: Inhibition of mouse METTL3
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.54, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
InChIKey: CGYWLLGTCBIGSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 271.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.37, ALogP 3.3, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): C[N@+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: OATDVDIMNNZTEY-DAXLTYESSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.5, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCc1ccc(-c2ncn(CC3(F)CCN(C)CC3)c2-c2ccnc3[nH]ccc23)nc1
InChIKey: SRSOVGVHVNSXTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0001201a MAPK14
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.48, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: FAKGOYNHHHOTEN-WTMFEIAXSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Affinity Phenotypic Cellular interaction: (Human Whole Blood Assay (IL-12 induced pSTAT4 (lymphocytes), JAK2/TYK2 signaling)) EUB0001542aTs JAK1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(=O)N1CCCC1
InChIKey: WFJOMSKCDAOJBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001465a TGFBR1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 516.66, ALogP 5.64, HBA 5, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): CN1Cc2nccc(-c3cn(C)nc3-c3ccc(F)cc3)c2C1=O.Cl
InChIKey: CLDJMFXSCFWXDI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Selectivity interaction (Enzymatic assay) EUB0001199aCl CSNK1D
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 322.34, ALogP 2.87, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCC(F)(Cn2cnc(-c3ccc(F)cn3)c2-c2ccnc3[nH]ccc23)CC1
InChIKey: SWOIFXHMBKFCRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.46, ALogP 4.06, HBA 5, HBD 1, PSA 62.63, QED 0.55
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2.Cl
InChIKey: OXRWZUUCCUDKJJ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Selectivity interaction (Enzymatic kinase assay (full-length MELK protein using SAMS peptide)) EUB0001485aCl MELK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O
InChIKey: NASYEGAVCTZSDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 349.8, ALogP 1.73, HBA 6, HBD 2, PSA 106.66, QED 0.55
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21
InChIKey: OFIFLUFVENTCNZ-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.59, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.56