lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: YJAJIUQWHLPNJW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 4.33, HBA 7, HBD 3, PSA 101.3, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: ACBPWSNWSZTILP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.42, ALogP 1.07, HBA 4, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)OCC1CCNCC1
InChIKey: HLWLKLSVJQAUNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CC(=O)OCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(C)cc21
InChIKey: QMCHJIHWQUUJNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as increase in NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent based cAMP Hunter assay
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.54, ALogP 2.48, HBA 8, HBD 2, PSA 115.45, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)(C)C#N)c1
InChIKey: RJTDRNOTQRMDCY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of human PIP5K1C using PI(4)P:PS as substrate by hotspot kinase assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.56, ALogP 2.85, HBA 8, HBD 3, PSA 157.74, QED 0.61
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: LIBGFKZVXOPEFF-JRZNSJKLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK in human whole blood assessed as reduction in LPS-induced TNFalpha production preincubated for 2.5 hrs followed by LPS stimulation by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 619.7, ALogP 4.72, HBA 7, HBD 3, PSA 112.13, QED 0.18
Compound (SMILES): Cn1cnc2c1c(=O)n(CCCCC1(C)NC(=O)NC1=O)c(=O)n2C
InChIKey: SRAANCRTQOBJIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction pretreated with 0.3M DMSO followed by compound addition by DMSO-perturbation assay
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.36, ALogP -0.8, HBA 8, HBD 2, PSA 120.02, QED 0.54
Compound (SMILES): O=C(On1nnc2ncccc21)c1c[nH]c2ccc(Br)cc12
InChIKey: XLDVXYDNCAZWFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of SIRT3 deacetylation activity (unknown origin) using H3K9Ac (4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.16, ALogP 2.34, HBA 6, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: CEHAIZRVGILZFK-DYVFJYSZSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1
InChIKey: PQFYSGVZZUUEBF-QBDSHZSTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.69, ALogP 5.79, HBA 4, HBD 1, PSA 26.71, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: GVHHLMQCEJPCGL-MQGJPIDWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Binding affinity to Zika virus NS2B-NS3 protease
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.57, ALogP 2.14, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)ccn1
InChIKey: SNYJZDUOFHESPH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.8, ALogP 4.33, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: UZFAJZFVDWTHKZ-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 assessed as induction of beta-arrestin1 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 968.13, ALogP -2.68, HBA 12, HBD 17, PSA 437.07, QED 0.02
Compound (SMILES): CCN(CC(F)(F)F)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: IEEYFJFKQLDSES-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 673.49, ALogP 4.87, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): CC[C@@H](O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-BJKOFHAPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): CCN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIKey: DKPKTCLHWHWWML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.48, ALogP 3.32, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccncc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: NDCYYZKYWWWIHX-RXJSGBQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UHZMCBKFZIOFLI-DVNJHFJZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin)
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 481.64, ALogP 2.73, HBA 6, HBD 4, PSA 120.58, QED 0.46
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4CC3CC3)n2)cn1
InChIKey: APPHWDAISNRKAR-HOTGVXAUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.42, ALogP 1.42, HBA 7, HBD 0, PSA 73.87, QED 0.84
Compound (SMILES): Nc1nc([O-])c2c(n1)n([C@@H]1O[C@H](COP(=O)(O)S)[C@@H](O)[C@H]1O)c[n+]2Cc1ccccc1
InChIKey: RHVBFUUBRLMWIC-XNIJJKJLSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS using pyrene labeled 7-methylguanosine triphosphate as substrate preincubated for 15 mins followed by enzyme addition by fluorescence assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 469.42, ALogP -0.91, HBA 10, HBD 5, PSA 179.89, QED 0.17
Compound (SMILES): Nc1nc(N2CCC(N3Cc4ccccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: TYNJYIOCKJBQLY-FQEVSTJZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.96, ALogP 3.52, HBA 6, HBD 2, PSA 83.3, QED 0.65
Compound (SMILES): O=C(CCCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: PXMFCTWQJNQTTE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.41, ALogP 3.33, HBA 2, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccc(F)cc4c3)nn2)CC1
InChIKey: JFIFTUZQRREXAJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.25, HBA 5, HBD 0, PSA 45.15, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1
InChIKey: SPZRGZXCLKMLCA-MDZDMXLPSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MYGVGPGFPDQQRX-AHWVRZQESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccc(Sc3ccccc3)cc2)O1.[I-]
InChIKey: KGZLPPBFBULZNG-OGPPPPIKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(N)=O
InChIKey: HCMMROKOKZFBSA-VUIPDPFBSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Inhibition of CBX8 (unknown origin) assessed as inhibition of CBX4 disruption by competitive FP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 952.97, ALogP 1.58, HBA 9, HBD 9, PSA 258.15, QED 0.04
Compound (SMILES): CCCN1CCC2(CC1)C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: VNXTXEWWUBRVQD-IAPPQJPRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.76, ALogP 6.23, HBA 6, HBD 2, PSA 100.21, QED 0.23
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CCc4ccccc4)cc3)[nH]c2c1
InChIKey: WWUAIIGXFQPFMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 355.44, ALogP 5.11, HBA 2, HBD 2, PSA 57.78, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cnco1
InChIKey: GKOCUWKOXITQPF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 324.34, ALogP 2.88, HBA 7, HBD 1, PSA 82.18, QED 0.75
Compound (SMILES): O=C(N[C@@]12C[C@@H]1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1
InChIKey: GYRPAYDYHMZXQT-KZULUSFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 5663 nM (pChEMBL 5.25)
Descriptors: MW 387.42, ALogP 0.65, HBA 8, HBD 3, PSA 108.2, QED 0.64
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(S)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc([O-])c21
InChIKey: JUPJHVDBZIVSFN-ALTRSKMRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction in ARCA mRNA cap-dependent translation measured after 60 mins by luciferase reporter gene based luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.3, ALogP -2.31, HBA 12, HBD 6, PSA 226.42, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
InChIKey: YBHXIMPOGZHPJE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.94, ALogP 4.52, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC
InChIKey: QZKXRJMVQTZACR-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells assessed as reduction in cell viability incubated for 6 days by CellTiter Glo assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.52, ALogP 3.79, HBA 8, HBD 2, PSA 95.93, QED 0.47
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCCc1cccc(n1)Nc1cc2ccn1
InChIKey: BUEIIDNJPLCPBE-BXKMTCNYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 2.18, HBA 7, HBD 2, PSA 120.24, QED 0.69
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc([C@H](N)c4ccccc4)cc3)sc2c1
InChIKey: BHOBUXPHKZSABC-HXUWFJFHSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in CYP4F11 transfected human NCI-H1155 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.48, ALogP 4.61, HBA 5, HBD 2, PSA 77.24, QED 0.52
Compound (SMILES): O=C(C1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COC(=O)C1=Cc2ccccc2OC(=O)C1
InChIKey: VYYOBIPGDFUPNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 218.21, ALogP 1.55, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC(=O)C1=Cc2ccc(C)cc2OC(=O)C1
InChIKey: URVAGYDVWYCQJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 171.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4[nH]ccc34)c2O1)N1CCNCC1
InChIKey: HOYXFXCLPCBVPO-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 382.85, ALogP 2.62, HBA 4, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): COC(C)(C)Cc1nc(-c2nnc(CC(C)(C)C(=O)O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(F)c1C(F)F
InChIKey: VHGGVTVFPZUWCU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 658.64, ALogP 5.79, HBA 9, HBD 2, PSA 144.51, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccccc4F)n3)nc2)CC1
InChIKey: MUXJHEOYNWDALU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-JCAOREMYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccccc2)no1)NO
InChIKey: OVNOAUWBQFKVEC-MOPGFXCFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-pNA as substrate preincubated for 20 mins followed by substrate addition and further incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.88, HBA 6, HBD 2, PSA 108.56, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3cccc(NC(=O)CN(C)Cc4ccccn4)c3)[nH]c2c1
InChIKey: XZFRSRFJZMNCHJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccccc4)n3)nc2)CC1
InChIKey: RNTBASVIMIRUAC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 3.63, HBA 7, HBD 2, PSA 69.21, QED 0.64
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(CC3CCC3)c12
InChIKey: CSFVNWLUHMFCDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 217.27, ALogP 1.9, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: OUCUNVKXSOPBBS-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.47, ALogP 2.53, HBA 8, HBD 4, PSA 116.47, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(Cl)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ODNKSLDGFCIXQD-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.83, ALogP 3.57, HBA 5, HBD 1, PSA 78.16, QED 0.85
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXMUBPOUNKVXGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 638.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 545.69, ALogP 4.58, HBA 9, HBD 3, PSA 107.78, QED 0.22
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: CEYIJYHWWSYEHH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 358.28, ALogP 3, HBA 3, HBD 2, PSA 90.19, QED 0.61
Compound (SMILES): CO[C@H]1CCN(Cc2c(C3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIKey: CKPFEBYAYLCXDR-RDPSFJRHSA-N
Target: Complement factor B (SINGLE PROTEIN), Mus musculus
UniProt: P04186
Assay: Inhibition of serine protease factor B in 50% mouse serum assessed as reduction in C3b deposition pre-incubated for 15 mins before activated zymosan A stimulation for 50 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.54, ALogP 5.4, HBA 3, HBD 2, PSA 65.56, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: NGJNMKMKJJDMSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 419.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 541.65, ALogP 3.06, HBA 5, HBD 2, PSA 121.01, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F
InChIKey: UHGQXGAUHHFUOQ-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 586.62, ALogP 6.5, HBA 5, HBD 2, PSA 96.36, QED 0.29
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: SAAQULZVCGXAGU-HKUYNNGSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.62, ALogP 0.38, HBA 5, HBD 3, PSA 117.85, QED 0.51
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SWDGVAFIVYUMQP-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 490.6, ALogP 4.55, HBA 6, HBD 0, PSA 67.37, QED 0.5
Compound (SMILES): Nc1ccccc1C(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SXYCUPGQMKADDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 288.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: WAFHXBBZJZYUIJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 434.59, ALogP 4.08, HBA 7, HBD 1, PSA 88.33, QED 0.54
Compound (SMILES): Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1
InChIKey: WGLIKNZYPIHIIX-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 455.51, ALogP 3.37, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: YQUGIKQEENWNGB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 324.26, ALogP 3.08, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F
InChIKey: ZHFCMGYNIOFGKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.51, ALogP 3.89, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CN(C)c1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: YXBNXFSNSLDHKY-BPSUTHQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 613.8, ALogP 6.88, HBA 6, HBD 1, PSA 58.06, QED 0.21
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(C3=NCCO3)cc2)C1
InChIKey: CGXYUGBQJJWVLP-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 receptor expressed in CHOK1 cell membranes incubated for 2 hrs by radiolabeled ligand binding assay
Measurement: Ki = 6544 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.59, ALogP 3.64, HBA 5, HBD 1, PSA 77.15, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(F)ccc2NC(=O)OCC2CCNCC2)cc1
InChIKey: AUHCHCMUODVFLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 358.41, ALogP 4.05, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: SFXLMSXZEZYXTH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 4303 nM (pChEMBL 5.369999885559082)
Descriptors: MW 416.49, ALogP 2.6, HBA 8, HBD 1, PSA 90.68, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: NWCMJMNRRAXNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.65, ALogP 3.96, HBA 6, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: LGTJXGQYVPTOBO-NOZRDPDXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 532.69, ALogP 4.85, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): O=C(CCc1ccc(F)cc1)C(=O)NCCc1ccccc1
InChIKey: PPIIDAXUBPUPCU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.35, ALogP 2.69, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C
InChIKey: UKQOLPNYRVPCBM-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: h-NAAA Assay: HEK293 cells stably transfected with the human NAAA coding sequence cloned from a human spleen cDNA library (catalog no. 639124, Clontech, Mountain View, Calif., USA) were used as enzyme source. The assay was run in 96-well microplates (Black OptiPlate-96 F; PerkinElmer, Massachusetts, USA), in a total reaction volume of 200 μL. hNAAA protein preparation (4.0 μg) was pre-incubated for 10 minutes with various concentrations of test compounds or vehicle control (5% DMSO) in 100 mM citrate/phosphate buffer (pH 4.5) containing 3.0 mM DTT, 0.1% NP40 0.1%, 0.05% BSA, 150 mM NaCl. N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide (PAMCA) was used as a substrate (5.0 μM) and the reaction carried for 50 min at 37° C. Fluorescence was measured with EnVision 2014 Multilabel Reader (PerkinElmer, Massachusetts, USA) using an excitation wavelength of 340 nm and emission 450 nm. IC50 values were calculated by non-linear regression analysis of log[concentration]/inhibition curves using GraphPad Prism 5 (GraphPad Software Inc., CA, USA) applying a standard slope curve fitting.
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.56, ALogP 3.58, HBA 6, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): NCc1cc(C(=O)NCCN2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)cc(C(=O)NCCN2CCN(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UVGYGLSKCVKDBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1021.32
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccccc2OC)nn1
InChIKey: SMVOPNPQEGTNJM-CSKARUKUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.39, ALogP 2.96, HBA 7, HBD 1, PSA 95.7, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC2(C1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ACZCWVKQNYAZBA-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: SKKBWFDITHTKEW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
InChIKey: SEDFZSHSBUXKAC-NIYFSFCBSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant full length CBP (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.55, ALogP 4.43, HBA 6, HBD 2, PSA 95.63, QED 0.41
Compound (SMILES): O=C1CC(c2ccc(O)c(O)c2)c2ccc(O)c(O)c2O1
InChIKey: WTLOQAHFRCNVDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 288.25, ALogP 1.95, HBA 6, HBD 4, PSA 107.22, QED 0.36
Compound (SMILES): c1cn2cc(-c3ccc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: AFLXGCSFGBPSCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
InChIKey: FJYWKCAYIFMQSQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)c3nn[nH]n3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: GHAZRHOUPLCIMI-NSHDSACASA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 701.56, ALogP 4.14, HBA 9, HBD 3, PSA 162.93, QED 0.28
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: QJLPBILWULBJIZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cells
Measurement: Ki = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.54, ALogP 2.94, HBA 8, HBD 2, PSA 110.55, QED 0.46
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)cc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: QGKBSBGORLFTBZ-JMAPEOGHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.69, ALogP 5.41, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FLLAWNDMKTUKDD-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.58, ALogP 1.81, HBA 5, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GXBGXAGPQGPDAS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.38, ALogP 5.69, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1
InChIKey: ZTKDXCKBUCJMFZ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.45, ALogP 4.57, HBA 4, HBD 0, PSA 45.49, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc(COC3(C)CN(C#N)C3)cc2)c1
InChIKey: XYFPPQFRZROGKN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human hexaHis-tagged MGL expressed in Escherichia coli BL21 (DE3) using fluorogenic AHMMCE as substrate preincubated for 1 hr followed by substrate addition by fluorimetric assay
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 308.38, ALogP 3.43, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): Nc1cc(-c2cc(Cl)cc3c2OC(C(=O)N2CCNCC2)C3)ccn1
InChIKey: JGHCITCCEQEXTL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 358.83, ALogP 1.72, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): Cl.c1cncc(OC[C@@H]2CC[C@H]3C[C@H]3N2)c1
InChIKey: PFSFLKSPONYNDS-QWKNWCOOSA-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 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 204.27, ALogP 1.6, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)cc1N1CCOCC1
InChIKey: GZPHANAWJQENLY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.92, ALogP 4.44, HBA 6, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: AZKDPMDCFYKAOT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of GRP94 (unknown origin)
Measurement: IC50 = 192.09 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.47, ALogP 3.48, HBA 9, HBD 2, PSA 115.93, QED 0.56
Compound (SMILES): NCc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)cc1
InChIKey: NWDBVLSETFMUHX-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.35, ALogP 4.5, HBA 3, HBD 2, PSA 59.63, QED 0.57
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1c1ccccc1
InChIKey: ZQLXKBSRZJIKFS-IBGZPJMESA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.6, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCC1
InChIKey: XYGKCMALHVTDPX-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 497.64, ALogP 5.62, HBA 6, HBD 2, PSA 102.68, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-OFNKIYASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): CCC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: FFRROTXFBYUZQR-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.66, ALogP 4.05, HBA 7, HBD 2, PSA 111.55, QED 0.32