lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VMHVFKJWJAKEES-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VWVPSJKNOBRXJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 507.56, ALogP 6.48, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: LZOYVWOQIUQDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 519.44, ALogP 5.45, HBA 5, HBD 0, PSA 45.92, QED 0.3
Compound (SMILES): CCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: NRZRIZOHUBXWBE-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 537.69, ALogP 6.32, HBA 5, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): CN1CCC(n2cc(Nc3ncc4nnn(-c5ccn(C)n5)c4n3)cn2)CC1
InChIKey: QLMUKECAWOUFRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant His6-GST fusion tagged ERK3 (1 to 471 residues) (unknown origin) expressed in Sf21 insect cells using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.43, ALogP 1.15, HBA 11, HBD 1, PSA 107.4, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1C
InChIKey: JPQIKBXALJNAKG-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): COc1c(C(=O)NCc2cccc(NC(=O)c3ccccc3)c2)sc2ccccc12
InChIKey: DVNFFUTXZDHHMU-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 416.5, ALogP 5.09, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIKey: JTSUDVSZJDOOJG-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 459.31, ALogP 3.53, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCCC4)c(Cl)cn2)C1
InChIKey: NEIZYLBJBXFABU-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.95, ALogP 3.96, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3nccnc3c2)nc(-c2ccccc2)n1
InChIKey: JABWTQGZBCXHAC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 expressed in MDCK2 cells preincubated for 30 mins followed by calcein AM addition and measured every 60 secs for 60 mins by fluorescence assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1
InChIKey: ZFECBEZYHLZTCS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.63, ALogP 7.43, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: HGJNVGMGHMPCIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.54, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(NCC2CCCO2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CMVRVFZXCSVCKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK G1202R mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 519.03, ALogP 4.59, HBA 9, HBD 4, PSA 126.5, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: UVDZRYDWESJRQX-TZPCGENMSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells assessed as Me3RCC1 level at 10 uM pre-incubated for 10 mins before RCC1 substrate addition and measured after 15 mins by Western blot analysis relative to control
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1313.59
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1
InChIKey: UETDLJCTQLLSIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 612.7, ALogP 2.17, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: PEUBRJWCXGVXAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 298.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 388.49, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1cccnc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: RRRMACAZSMFOKV-QFIPXVFZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.64, ALogP 4.74, HBA 7, HBD 4, PSA 138.68, QED 0.19
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1F
InChIKey: PKLJSDSDRYJRNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGluR7 in presence of EC20 concentration of L-AP4 by calcium mobilization assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.76, ALogP 4.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N
InChIKey: ODGIYJISIWJCTG-KRWDZBQOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.59, ALogP 1.87, HBA 9, HBD 2, PSA 143.79, QED 0.5
Compound (SMILES): CC(=O)N1CCC2(CC1)Oc1cnccc1-c1[nH]c(C(N)=O)cc12
InChIKey: YRNKBHIBUTYIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.36, ALogP 1.41, HBA 4, HBD 2, PSA 101.31, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIKey: DPFMPSWJJIWBOL-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of PA28alpha incubated for 1 to 2 hrs by fluorescence microplate reader assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 616.59
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc[nH]1
InChIKey: VNWNUONWSWJHTG-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.58, ALogP 5.99, HBA 4, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIKey: LYFPDGWQUMFLHG-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.9, ALogP 3.56, HBA 6, HBD 2, PSA 64, QED 0.68
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2n1
InChIKey: AMRBLXGLBJWODT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 1.91, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): CNC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: XXLIOBKVJNBTMS-ZKMBLFMTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.49, ALogP 3.34, HBA 6, HBD 2, PSA 104.16, QED 0.76
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2cccc(OC)c2)CC1
InChIKey: BFQFIEBDESUTCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: OOOTWPYQOQWVHB-MOVYNIQHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.57, ALogP 3.4, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: HAPPIMWTPPPDNS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 18.74 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.44, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCNCC2)c2ccccc12
InChIKey: TTZAIUFQJUVFEZ-MRXNPFEDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.56, ALogP 3.45, HBA 5, HBD 3, PSA 88.15, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BZZOUGBMUGAZRL-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(N(C)CCCO)nccc21
InChIKey: FXTXXZMNWIDRNU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 342.44, ALogP 3.7, HBA 6, HBD 1, PSA 67.32, QED 0.6
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: IWQVOBYFNTVEOD-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.55, ALogP 4.64, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OC(C)C
InChIKey: IOTWCKHUEXDRAB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 573.72, ALogP 4.42, HBA 9, HBD 4, PSA 130.16, QED 0.19
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2F)C1=O
InChIKey: RMEKBOFUQAIQPI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.53, ALogP 3.69, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6ccncc6)cc45)cc23)c1
InChIKey: RWXXQTJPPPDLKN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 5.95, HBA 5, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): CC1N(S(=O)(=O)c2ccccc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C1(C)C
InChIKey: LFTWTAHUDUFFGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4843 nM (pChEMBL 5.320000171661377)
Descriptors: MW 469.01, ALogP 5.15, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIKey: XYAGCTLZTXSMKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 423.52, ALogP 3.02, HBA 6, HBD 3, PSA 91.51, QED 0.54
Compound (SMILES): CC(C)Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: KPRMDZKEUJUSHL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.53, HBA 4, HBD 2, PSA 49.56, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: BZQUYIKUKRZLHE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: In Vitro Enzyme Inhibition Assay: The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties of compounds to LSD1 were determined in 384-well plate format under the following reaction conditions: 0.1-0.5 nM LSD1, 50 nM H3K4me1-biotin labeled peptide (Anaspec cat #64355), 2 uM FAD in assay buffer of 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-unmodified histone H3 lysine 4 (H3K4) antibody (PerkinElmer) in the presence of LSD1 inhibitor such as 1.8 mM of Tranylcypromine hydrochloride (2-PCPA) in LANCE detection buffer (PerkinElmer) to final concentration of 12.5 nM and 0.25 nM respectively. The assay reaction was performed according to the following procedure: 2 uL of the mixture of 150 nM H3K4me1-biotin labeled peptide with 2 uL of 11-point serial diluted test compound in 3% DMSO were added to each well of plate, followed by the addition of 2 uL of 0.3 nM LSD1 and 6 LM of FAD to initiate the reaction. The reaction mixture was then incubated at room temperature for one hour, and terminated by the addition of 6 uL of 1.8 mM 2-PCPA in LANCE detection buffer containing 25 nM Phycolink Streptavidin-allophycocyanin and 0.5 nM Europium-anti-unmodified H3K4 antibody. Enzymatic reaction is terminated within 15 minutes if 0.5 LSD1 enzyme is used in the plate. Plates were read by EnVision Multilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 3.36, HBA 6, HBD 1, PSA 87.94, QED 0.71
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: IKBQHNYWAGFECR-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.5, ALogP 2.07, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)[C@@H](C)CC
InChIKey: HFUSBRWOPZDLSP-DXNXPDASSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1162.4
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1
InChIKey: SHWBIBURMMWDKZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.5, ALogP 1.16, HBA 11, HBD 3, PSA 157.2, QED 0.25
Compound (SMILES): c1cnc2c(Nc3ccc4c(-n5cccn5)nccc4c3)n[nH]c2c1
InChIKey: XCIOVXDWUWYQHU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.35, ALogP 3.44, HBA 6, HBD 2, PSA 84.31, QED 0.53
Compound (SMILES): CCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: PCJOVMYAXWJZSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition Assay: Recombinant HDACs 1, 2, and 3 (BPS Biosciences) were diluted to a concentration of 1 nM in HDAC buffer. 10 uL of this solution was added in 96-well format to black U-bottom plates. 10 uL of serially diluted inhibitor was added and a 2 hour pre incubation occurred at room temperature. 50 μM (final) of Acetylated Lysine-Aminomethyl coumarin-BOC in HDAC buffer solution was added and a second 2 hour incubation occurred at room temperature. 5 mg/mL trypsin, 1 μM trichostatin A solution in HDAC buffer was added to quench the reaction. Fluorescence was read at 360 (ex.)/460 (em.) using a Tecan M200 Pro. Data were normalized to control wells containing no inhibitor. IC50's were determined using GraphPad Prism's built in log(inhibitor) vs. normalized responseVariable slope function.
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 325.41, ALogP 2.65, HBA 3, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: VQGSYFRVZZKBOB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 575.78, ALogP 7.14, HBA 7, HBD 3, PSA 99.35, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)CCCN2CC(=O)N1CCCCC1
InChIKey: MNZBOJZTNHRAKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 272.39, ALogP 2.76, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: OVFQFWGUNDVOAQ-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 349.75, ALogP 1.56, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3COCC4)c(Cl)cn2)C1
InChIKey: CUVDIVXPUWFCOD-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.9, ALogP 2.76, HBA 6, HBD 2, PSA 98.14, QED 0.8
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: NHBSWHPBPMPVCZ-NQUATQFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1088.32
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(CN=[N+]=[N-])(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: CULSUFZRKNZQEZ-CBPWPPFMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 453.58, ALogP 5.54, HBA 5, HBD 2, PSA 107.68, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)[nH]1)C(C)C.Cl.Cl
InChIKey: IRVPRWISVYUDRG-GVYXSLNHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.0116 nM (pChEMBL 10.9399995803833)
Descriptors: MW 744.85, ALogP 5.01, HBA 8, HBD 4, PSA 174.64, QED 0.17
Compound (SMILES): CO[C@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: GBIASRXDYFFUED-SECBINFHSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biochemical Assay: IC50 values of test compounds were determined with an enzyme activity assay using the C-domain of MALT1 (amino acids 329-824). The readout parameter is the increase of fluorescence lifetime over time, proportional to enzyme activity.The assay employs a short peptide substrate labeled with the single fluorophore PT14 as a fluorescence lifetime probe sensitive to the cleavage state of the substrate (PT14: 6-(9-oxo-9H-acridin-10-yl)-hexanoate, AssayMetrics, UK). The peptide substrate has the following sequence: Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 (Product number BS-9117, Biosyntan, Germany, N-terminus to C-terminus from left to right in three letter code, Ac: acetyl group, Cys(PT14): cysteine residue with the fluorophore PT14 conjugated to the cysteine sulfhydryl group via a maleimide group; C-terminus of the peptide is amidated; within the substrate sequence written above, ^ indicates the scissile bond). The assay buffer consists of 200 mM Tris/HCl at pH 7.5, 0.8 M Na citrate, 100 μM EGTA, 100 μM DTT and 0.05% (w/v) CHAPS. The kinetic characterization of the enzymatic reaction led to the determination of a Michaelis Constant (KM) of 40 μM and a kcat value of 34 s−1. The assay was established for the 384-well plate format using black microtiter round well plates (Product number 95040020, Thermo Electron Oy, Finland). Test compounds were dissolved in 100% (v/v) DMSO or a mixture containing 90% (v/v) DMSO and 10% (v/v) H2O at a stock concentration of 100 mM. Serial dilutions of test compounds were prepared using either 100% (v/v) DMSO or a mixture containing 90% (v/v) DMSO and 10% (v/v) H2O.
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 448.27, ALogP 3.36, HBA 9, HBD 2, PSA 124.15, QED 0.48
Compound (SMILES): O=C(/N=C1\C=CC=C(C(=O)/N=C2\C=CC=C(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)C2)C1)/N=C1\C=CC=C(C(=O)/N=C2\C=CCC(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)=C2)C1
InChIKey: KWKVPRFHUNTXGS-HSNBEZQTSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75355
Assay: Inhibition of human NTPDase3 expressed in green monkey Cos-7 cells using ATP as substrate preincubated for 3 mins followed by substrate addition by malachite green reagent based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1269.25
Compound (SMILES): Cc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: UQDLBEGORWSOQS-VHTFYLNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 3.32, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(Nc3cnn(C)c3)nn12
InChIKey: ONRZEVZCRXEKBO-NSHDSACASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of recombinant human N-terminal GST/His-tagged PDE3A (669 to 1141 residues) expressed in baculovirus infected Sf9 insect cells using iFL-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 40 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 376.45, ALogP 3.36, HBA 9, HBD 1, PSA 85.82, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2cccc(C(C)C)c2)CC1.Cl
InChIKey: SMOYHSVPDPATSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1
InChIKey: FQQAMDWTHCXCRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped flow CO2 hydrase assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 346.32, ALogP 1.96, HBA 7, HBD 1, PSA 142.22, QED 0.56
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(Cl)cc1)c1sccc1C
InChIKey: HABCOXFZLVZQIL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 489.11, ALogP 5.51, HBA 5, HBD 2, PSA 52.57, QED 0.4
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIKey: JLHYAWPUHDPARD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 472.65, ALogP 5, HBA 5, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(C2=CCN(C(=O)/C=C/CN(C)C)CC2)cc1
InChIKey: IEVJHGZSBPGTMO-WRFKIARRSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 447.58, ALogP 3.76, HBA 4, HBD 2, PSA 81.33, QED 0.6
Compound (SMILES): Cn1cc(-c2cc(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n3ccnc3c2)cn1
InChIKey: CKAYRDAFVZIXKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Caliper Enzyme Assay at 1mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.43, ALogP 3.09, HBA 8, HBD 0, PSA 79.97, QED 0.48
Compound (SMILES): CC(C)[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: ZWVQGRNZPMCKOJ-CYTLCNBWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity at LXRbeta (unknown origin) assessed as reduction in binding of FITC-hyodeoxycholic acid by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 590.74, ALogP 5.83, HBA 6, HBD 1, PSA 104.22, QED 0.4
Compound (SMILES): COc1cc(NC(=O)/C=C/CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: JFJBQYDTDVUFOI-JXMROGBWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin) using peptide substrate incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 614.17, ALogP 4.55, HBA 10, HBD 3, PSA 128.79, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: VCGZXUITPFWUPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 596.51, ALogP 7.88, HBA 3, HBD 0, PSA 43.37, QED 0.21
Compound (SMILES): Cc1ccc(Nc2cc(N3CCC[C@@H](N)C3)nc3ccnn23)c(C)c1
InChIKey: PPDZWZHBFPWDTL-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.44, ALogP 3.02, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccccc4)CC3)c(CN3CCN(Cc4ccccc4)CC3)c2c(=O)[nH]1
InChIKey: KRALMKXJKVKMSA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 652.89, ALogP 5.19, HBA 7, HBD 3, PSA 103.6, QED 0.15
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC(=O)N(C)CC)cc(OC(=O)N(C)CC)cc3o2)cc1
InChIKey: MBGXXUPMENAELF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 525.56, ALogP 4.81, HBA 8, HBD 0, PSA 118.83, QED 0.43
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: LDJDCWZCPATNIZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.53, ALogP 5.81, HBA 6, HBD 3, PSA 125.38, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: GOAJIFLFYKGQGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 496.96, ALogP 6.12, HBA 6, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)s2)cc1
InChIKey: LGIUHWQDGPFXSG-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.68, ALogP 6.39, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1
InChIKey: HFAJWEDAJNVOPX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.49, ALogP 6.26, HBA 7, HBD 2, PSA 84.85, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
InChIKey: LQSGDXCDNZWTJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Inhibition Assays: The aim of this experiment is to detect the inhibitory activity of the compounds of the present invention against in vitro protein kinases using isotope labeling (labeled gamma phosphate groups on ATP). Kinase inhibition profiles were determined using KinaseProfiler services provided by Euro fins, and ATP concentrations used are the Km of corresponding kinases. In this study, we examined Abl (T315I) (h), ALK (h), ARK5 (h), Axl (h), Blk (h), Bmx (h), BTK (h), B-Raf (H), ckit (h), cSRC (h), CDK7, CHK1 (h), c-RAF (h), DDR2 (h), EGFR (h), EphA1 (h), EphA2 (h), EphA8 (h (H), FGF (h), Ft (h), Ft (h), F (h), F (h), Ft (h), Hb (h), ErbB2 (h), FAK (h) (H), JK3 (h), IKKalpha (h), IKKbeta (h), Itk (h), JAK3 (h), JNK11 (h), KDR (h), Lyn (h), MAPK1 (h), MEK1 (h (H), PKA (h), PKB [alpha](h), PKB [beta] (h), PKC [alpha] (h), Ret (H), RIPK2 (h), Src (1-530) (h), TAK1 (h), TBK1 (h), Tec (h) activated, Tie2 (h), TrkA (h), ULK3 (h) Yes (h), PI3 Kinase a (h) and other kinase in vitro inhibitory activity. The kinase inhibitory activity of the test compound is expressed as IC50 (half inhibitory concentration) or the inhibitory rate of the test compound at a concentration of 10 ??M for kinase activity. IC50 values can be obtained by calculating the inhibition rate of the kinase activity by the test compound at a series of different concentrations. The assay was as follows: In a reaction tube, the buffer (8 mM MOPS, pH 7.0, 0.2 mM EDTA, 10 mM MnCl2), the kinase to be tested (5-10 mU), the substrate to be tested kinase, 10 mM acetic acid Magnesium and gamma 33P-ATP solutions, as well as different concentrations of the test compound. MgATP was then added to the reaction to initiate the enzymatic reaction and incubated at room temperature for 40 minutes. The reaction was finally quenched with 5 ul of 3% phosphate buffer and 10 uL of the reaction solution was titrated onto a filtermat A membrane, washed three times with 75 mM phosphate solution for 5 minutes each, and washed again with methanol. Finally, the filtermat A film is dried and scintigraphized, and the size of the scintillation count reflects the degree to which the substrate is phosphorylated, thereby demonstrating that the kinase activity is inhibited. Among them, the percentage of the remaining active protein=the active protein of the experimental group the active protein of the control group 100%.
Measurement: IC50 = 3733 nM (pChEMBL 5.429999828338623)
Descriptors: MW 533.56, ALogP 4.65, HBA 7, HBD 2, PSA 101.96, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: KIXBLNINVHGOFN-NJFSYGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in mouse NG108-15 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1233.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: HJNYNZZNOGDODX-CLOLKSBNSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 559.07, ALogP 4.45, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCCCC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: VZNYDHALWZBZRW-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.46, ALogP 3.26, HBA 7, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccccc1[N+](=O)[O-]
InChIKey: CDERTOKDBNTBAJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1c[nH]c3ccccc13)nn2CC1CCNCC1
InChIKey: GTWNYADDKACXSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of recombinant FLAG-tagged PKD3 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.43, ALogP 2.56, HBA 6, HBD 3, PSA 97.44, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: NQMSAVVENPHGQG-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccc(OC)cc24)CCCC3)nn1
InChIKey: PZSHIDRCFNBVAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 667.8, ALogP 4.67, HBA 12, HBD 3, PSA 158.07, QED 0.16
Compound (SMILES): Fc1cc(Br)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: ZWVGJPGEHUORGV-GQCTYLIASA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.29, ALogP 5.64, HBA 3, HBD 2, PSA 53.6, QED 0.44