lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: DOMCCPKCLDJSGS-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 291.28, ALogP 2.96, HBA 6, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): COc1ccccc1OC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CZTAJZVFNHRXLV-QATBIIFWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x10^9 cells/pellet) were suspended in buffer containing 20 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid), pH 7.5, 50 mM NaCl, 2 mM EDTA (Ethylenediaminetetraacetic acid) and Protease Inhibitor cocktail (Roche), and disrupted on ice using the Polytron homogenizer. The homogenate was centrifuged at 20,000 rpm (48,000 g) and the supernatant was discarded. The membrane pellets were resuspended in buffer containing 50 mM HEPES, pH 7.5, 100 mM NaCl, 1 mM MgCl2, 2 mM EDTA and stored in aliquots at -80Â° C. after protein concentration determination.Membranes (2 ug/well) and 0.03 nM final concentration of 33P-S1P ligand (1 mCi/ml, Perkin elmer or American Radiolabeled Chemicals) diluted in assay buffer (50 mM HEPES, pH7.4, 5 mM MgCl2, 1 mM CaCl2, 0.5% fatty acid free BSA (bovine serum albumin), 1 mM NaF) were added to the compound plates (384 Falcon v-bottom plate (0.5 ul/well in a 11 point, 3-fold dilution). Binding was performed for 45 minutes at room temperature, terminated by collecting the membranes onto 384-well Millipore FB filter plates, and radioactivity was measured by TOPCOUNT. The competition data of the test compounds over a range of concentrations was plotted as percentage inhibition of radioligand specific binding. The IC50 is defined as the concentration of competing ligand needed to reduce specific binding by 50%.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.5, ALogP 3.95, HBA 5, HBD 3, PSA 111.24, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCCNc1c(NCCCOc2cccc(CN3CCCCC3)c2)c(=O)c1=O.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: HENFBUOGIDOUJJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 704.98, ALogP 7.52, HBA 7, HBD 2, PSA 77.79, QED 0.04
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ncn2c1CCCC2
InChIKey: GTDYESQZZZLIFZ-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 379.44, ALogP 3.35, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C(=O)N1c1ccc(F)cc1
InChIKey: JYQRYTOOECFYHM-JTHBVZDNSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.43, ALogP 4.93, HBA 2, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): Nc1nc(-c2ccc(OCC(O)CN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: LHAFAQBFUALVSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 462.51, ALogP 1.2, HBA 10, HBD 2, PSA 120.14, QED 0.42
Compound (SMILES): O=C(CCCCCCCCCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H](O)COP(=O)(O)O
InChIKey: QNNZRALUDGVMSB-HHHXNRCGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 520.6, ALogP 6.2, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2Cl)C1
InChIKey: QSQZCAQYYCNBSR-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 341.93, ALogP 5.99, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Br)ccc21
InChIKey: VVYSZLOBIPUCAJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 503.42, ALogP 3.73, HBA 7, HBD 0, PSA 78.89, QED 0.39
Compound (SMILES): N#Cc1cccc(COc2ccc([C@H]3CC[C@@H](C(N)=O)N3)cc2)c1
InChIKey: CWOXSHPBHOVMRT-MSOLQXFVSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 2.42, HBA 4, HBD 2, PSA 88.14, QED 0.88
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCO)CC1
InChIKey: CQPMUBDBUQFCEN-KZRIWZHQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.5, ALogP 3.35, HBA 3, HBD 3, PSA 44.29, QED 0.69
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3ccc(F)c(C)c3)cc2)CCC1
InChIKey: ULQFUWREJMBWPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.45, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: IQETYCXHLGJUJR-WBMJQRKESA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.91, ALogP 3.52, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccccc1
InChIKey: YQCSCMZQBQTPMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 483.6, ALogP 4.45, HBA 9, HBD 2, PSA 113.94, QED 0.2
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN(C)C)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CZBLCWRHUVVYLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 598.14, ALogP 6.77, HBA 7, HBD 1, PSA 75.98, QED 0.18
Compound (SMILES): CCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2
InChIKey: VAPJUXNDIXGLMR-HAYRHPOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by FRET assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.37, ALogP 0.21, HBA 5, HBD 2, PSA 76.71, QED 0.77
Compound (SMILES): Cc1ccc(-c2cnc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: YILFXQQRAUCJNJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCCCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: BKJBSKSOUOEHBU-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 518.68, ALogP 1.31, HBA 5, HBD 3, PSA 117.85, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: PJJRXLNEXFKPRZ-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.5, ALogP 5.41, HBA 6, HBD 1, PSA 94.07, QED 0.27
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: XGGRRICOJPCUKY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.48, ALogP 3.4, HBA 8, HBD 2, PSA 91.85, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-QFIPXVFZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): CCc1ccc(/C=C2\CCn3c2nc2cc(NCCN(CC)CC)c(F)cc2c3=O)cc1
InChIKey: FNWLRJUPKLMJIR-HMMYKYKNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.56, ALogP 4.8, HBA 5, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NS(C)(=O)=O)C4)cc(C)nn23)cc1OC
InChIKey: LKXLWJRLYRFVNW-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.55, ALogP 2.16, HBA 8, HBD 1, PSA 98.06, QED 0.62
Compound (SMILES): Cc1cnc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)s1
InChIKey: VLIMEPJTWYSGNA-CVEARBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 434.56, ALogP 2.86, HBA 6, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)Nc3nnc(S(N)(=O)=O)s3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: QKPYPDKJQPJULW-SEBMTOOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 820.88, ALogP 2.28, HBA 18, HBD 5, PSA 306.43, QED 0.04
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4)cc(=O)c3c2)CC1
InChIKey: RYMBONHQPVFNSG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.79, HBA 4, HBD 0, PSA 53.76, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)nn1CC(C)C
InChIKey: NVRLLJYQEJFAMG-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHOK1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 4.04, HBA 6, HBD 2, PSA 102.68, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: YPUZXMIUSDTXIF-UHFFFAOYSA-N
Target: Collagenase ColH (SINGLE PROTEIN), Hathewaya histolytica
UniProt: Q46085
Assay: Inhibition of Clostridium histolyticum ColH peptidase domain expressed in Escherichia coli BL21(DE3) cells using Mca-Ala-Gly-Pro-Pro-Gly-Pro-Dpa-Gly-Arg-NH2 as substrate preincubated for 1 hr followed by substrate addition measured for 2 mins by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 237.28, ALogP 1.26, HBA 4, HBD 1, PSA 46.61, QED 0.62
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2Br)C1
InChIKey: HVXPKVBGPVZUOZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin)
Measurement: Ki = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CCn1c(=O)sn(-c2c(C)noc2C)c1=O
InChIKey: HMRPIYSKWTXEHW-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.27, ALogP 0.69, HBA 7, HBD 0, PSA 70.03, QED 0.78
Compound (SMILES): CN(C)C[C@@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CCO1
InChIKey: IWYBMVPPYXLVRT-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.57, ALogP 3.78, HBA 8, HBD 2, PSA 86.61, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1Cc1ccccc1
InChIKey: DXWLLGYYTZNHJT-IBGZPJMESA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 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 4.08, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCN1CN(C(=O)CSc2ncnc3sc(C)c(Cl)c23)CC1=O
InChIKey: ORYZYCURTBSKDX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 370.89, ALogP 2.39, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC#N)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: VRQYHFYVTFXBER-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.94, ALogP 2.81, HBA 8, HBD 0, PSA 102.68, QED 0.42
Compound (SMILES): N#CCCNNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: YOYOMPCHZRRTGS-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.34, ALogP 2.41, HBA 4, HBD 2, PSA 74.15, QED 0.61
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)o1
InChIKey: YJSCZTCKQKLIQY-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 by spectrophotometric analysis
Measurement: IC50 = 38380 nM (pChEMBL 4.420000076293945)
Descriptors: MW 495.47, ALogP 2.94, HBA 9, HBD 2, PSA 166.56, QED 0.28
Compound (SMILES): COc1cc2cc[n+]3c(c2cc1OC)[C@@](C)(O)c1ccc(OC)c(OC)c1C3.O=C([O-])C(F)(F)F
InChIKey: VWQAAJKQNJEIPW-FTBISJDPSA-M
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.44, ALogP 2.78, HBA 5, HBD 1, PSA 61.03, QED 0.7
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC(F)(F)F)C3)CC2)c2ccccc12
InChIKey: VEEQMLYSAPRRIX-HMXCVIKNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 590.71, ALogP 5.94, HBA 6, HBD 2, PSA 79.36, QED 0.32
Compound (SMILES): Nc1ccc(-c2cncc3ccccc23)cc1
InChIKey: XWAMYTWSGMGLHQ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: BIDXGMZPYDTZTP-UFRFHCMASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 596.76, ALogP 1.87, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): CN(Cc1ccc2cc[nH]c2c1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1
InChIKey: XDIPTOSANFSWLO-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus infected insect cells using CpG site containing internally quenched hairpin oligonucleotide DNA substrate and SAM incubated for 30 mins by kinetic fluorogenic assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.5, ALogP 3.67, HBA 5, HBD 3, PSA 116.58, QED 0.38
Compound (SMILES): O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)c1cc[nH]c1
InChIKey: FKMYIGXYIAVMND-IDTAVKCVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-Terminal GST tagged human GSK3A expressed in baculovirus expression system after 1 hr by Z'-LYTE assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.31, ALogP -1.08, HBA 9, HBD 4, PSA 155.35, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1
InChIKey: BXOCWSNPSXZWBU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at GPR120 (unknown origin)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.89, ALogP 4.83, HBA 4, HBD 1, PSA 59.42, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc([S+]([O-])NC(C)(C)C)c1
InChIKey: IXIMZKHSVVZVQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.69, ALogP 5.16, HBA 8, HBD 3, PSA 97.4, QED 0.32
Compound (SMILES): N#Cc1ccc(-n2ccc3cc(C(=O)N4CC(N5CCN(C(=O)c6ccccc6)CC5)C4)ccc32)cc1
InChIKey: ZAJROWDPLIOBFD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 489.58, ALogP 3.78, HBA 5, HBD 0, PSA 72.58, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3cccc4c3CCO4)ncc(-c3ccccc3)c12
InChIKey: NVLDOBSHHBLLPT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.47, ALogP 4.12, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): O=C(CCCCCCCCNc1nc2cc(C(=O)O)ccc2c2cnccc12)NO.O=C(O)C(F)(F)F
InChIKey: VZYGVBCLSOOPNL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.47, ALogP 4.13, HBA 6, HBD 4, PSA 124.44, QED 0.16
Compound (SMILES): CCn1nnnc1NCc1cccc2ccccc12
InChIKey: CZXWYMYHFOQNBY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to IVLM methyl-labeled SOS1 catalytic domain (566 to 1046 residues) (unknown origin) by 1H-13C HMQC NMR analysis
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 253.31, ALogP 2.46, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=c1sn(Cc2ccccc2)c(=O)n1CCCl
InChIKey: TXVVYYIFSSTXAM-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 270.74, ALogP 1.36, HBA 5, HBD 0, PSA 44, QED 0.79
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3C)CC4)ccc21
InChIKey: NYKNSRBBEATDBM-VWLOTQADSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) by SPR assay
Measurement: Kd = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 1, PSA 88.32, 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-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1
InChIKey: MZLQKYRJXIVJPQ-RQADYFSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.57, ALogP 4.87, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(CN4CCOCC4)cc3)nc3ccsc23)c1
InChIKey: TUBJUJIZDHZLMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.59, ALogP 5.18, HBA 8, HBD 2, PSA 88.61, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2cc[nH]c2)n[nH]1
InChIKey: YSWDCGUXMSVFCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 1.1, HBA 2, HBD 3, PSA 81.77, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCCCCCC(=O)NO)c2nonc12
InChIKey: IOKRVFCUKLFKCO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 371.42, ALogP 0.95, HBA 8, HBD 3, PSA 137.66, QED 0.34
Compound (SMILES): Cc1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: WOKCPJTYIUMFPY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.74, ALogP 4.23, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): COc1cccc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(SC)nc(SC)c2)c1F
InChIKey: APDPFTQRBVZYCT-GRKNLSHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 592.76, ALogP 6.07, HBA 9, HBD 1, PSA 91.5, QED 0.21
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3Cl)CNC4=N)c2O)cc1
InChIKey: SDDLULXLIPJVDU-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.82, ALogP 3.98, HBA 5, HBD 4, PSA 93.92, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21
InChIKey: YMIUSSGKICXXJY-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 499.52, ALogP 4.77, HBA 6, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: VEURWADMXHMUAU-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc(-c3ccc(OCCCCSc4ccncc4)cc3)s2)cc1OC
InChIKey: GYXTYOPDTSKTHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 535.69, ALogP 6.35, HBA 8, HBD 1, PSA 82.57, QED 0.16
Compound (SMILES): O=C(O)c1cc(-c2ccccc2-c2ccccc2)n[nH]1
InChIKey: XCZJKQVQXJZKGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.28, ALogP 3.44, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1
InChIKey: OIQYVKQXXCMYQT-VLGQDORFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 426.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 596.62, ALogP 3.19, HBA 7, HBD 4, PSA 136.4, QED 0.25
Compound (SMILES): COc1cccc(C(=O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
InChIKey: ALTAMTJSSZBUFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCc3cccc4ccccc34)cc2)n[nH]1
InChIKey: PIJYOVREDJRYQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 545.61, ALogP 7.64, HBA 5, HBD 1, PSA 69.14, QED 0.19
Compound (SMILES): N=c1oc2cccc(O)c2cc1C(=O)Nc1ccc(F)cc1
InChIKey: BBGNFXIXHLGZNL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): NC(=O)c1nc(-c2ccc(F)cc2)c2ccccc2n1
InChIKey: WHMSRXDHFYSCQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.26, ALogP 2.53, HBA 3, HBD 1, PSA 68.87, QED 0.78
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1
InChIKey: IPTNWUSXZLVWFT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.26, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CCN(CCO)CC2)C1
InChIKey: WNPFGIFEKPKWMQ-ISHKIFBASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human MV4-11 cells assessed as induction of LY96 mRNA expression incubated for 16 hrs by chemiluminescent method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.54, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): CCC(CC12CC3CC(CC(C3)C1)C2)NC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: SEDJNDCEFGRADD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using cyano(2methoxy naphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl)methylcarbonate as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by fluorescence based assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 412.66, ALogP 6.42, HBA 1, HBD 2, PSA 41.13, QED 0.54
Compound (SMILES): C[C@@H](C(N)=O)N1CCCC1c1ccc(OCc2ccccc2F)cc1
InChIKey: UJPJTGVCLWZJSU-KTQQKIMGSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.41, ALogP 3.42, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NO
InChIKey: MDCKZAKVNQPMGB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.29, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)CNCC3)c1
InChIKey: HURWGVYHBHPDHL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.53, ALogP 4.43, HBA 4, HBD 3, PSA 78.79, QED 0.52
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)co1
InChIKey: OEPSFAYULIBVBM-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 516.5, ALogP 5.17, HBA 7, HBD 1, PSA 107.21, QED 0.39
Compound (SMILES): O=C1c2ccc(Cl)cc2C2(CC2)N1c1cccnc1
InChIKey: CTGDKOXXJUOZKO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 270.72, ALogP 3.38, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Fc1ccc(N2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: YWUYDCHWTPNMBF-USGNIVHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.5, ALogP 4.84, HBA 7, HBD 1, PSA 62.11, QED 0.51
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C#N)C4)CC3)c12
InChIKey: KPXXFEZEPOYJNU-XDDQGNLKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.45, ALogP 2.6, HBA 4, HBD 2, PSA 105.64, QED 0.87
Compound (SMILES): CC(OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UWWFVLYQFJRTNN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 4.9, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)cc1
InChIKey: ALGHLWKLHFNPEY-LOSJGSFVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 389.54, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CC(C)c1cc(CCNc2ccccc2C(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: BPOYKMHILAVSKZ-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.52, ALogP 5.22, HBA 4, HBD 3, PSA 84.58, QED 0.49
Compound (SMILES): COC(=O)C1=Cc2cc(C)ccc2OC(=O)C1
InChIKey: VCUNNMSRRQZNDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.86, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CC1(C)CN(c2cccnc2)C(=O)c2ccc(Cl)cc21
InChIKey: DUKMLEBSMHXHSW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 286.76, ALogP 3.67, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCNC(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: HGTVRRXSSSCPNS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.7, ALogP 1.98, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1c2c(ccc3c(N4CC5(COC5)C4)ncnc32)nn1C
InChIKey: YCSMGUHVCGBSKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.35, ALogP 1.66, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1OC
InChIKey: UMKDYUUNPVMWJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: AEZZJXJIJFSUEM-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 447.47, ALogP 2.86, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCN(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: PCENXOZMURIZBY-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.56, ALogP 1.33, HBA 8, HBD 1, PSA 107.55, QED 0.63
Compound (SMILES): CC(C)[C@]1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CC#N)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@H]21
InChIKey: FHBSVEUEQGEYPU-NIRYUCEDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.64, ALogP 5.55, HBA 3, HBD 2, PSA 64.25, QED 0.65
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: MHIVVIRGAGOSGU-RMKNXTFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using pNPP as substrate
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 297.27, ALogP 3.19, HBA 4, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: IADNEAHKTOVOBX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1csc(NC(=O)[C@@H]2CC3(CC3)CN2C(=O)[C@@H](CC(=O)NO)CC2CCCC2)n1
InChIKey: AYAOHBVAONUTDA-CVEARBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.56, ALogP 2.86, HBA 6, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2cccnc2)c1=O
InChIKey: JPKQWGJWWWXQCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 0.93, HBA 5, HBD 2, PSA 93.09, QED 0.85
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]c(C)nc23)c1=O
InChIKey: JHHQZDYRYJQDGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.42, ALogP 1.33, HBA 5, HBD 3, PSA 108.88, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](c2c[nH]c(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTOUPNMEGVFOM-RGDJUOJXSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver GPa using Glc-1-P as substrate incubated for 15 mins
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 306.32, ALogP -0.41, HBA 6, HBD 5, PSA 118.83, QED 0.53
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]
InChIKey: BPZCQQKODJNKRW-BHDTVMLSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.46, ALogP 3.44, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): OCCCCCCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: NPGJCZHVUHBUPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 320.44, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.58