lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC[C@@H](C(C)(C)O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: HRRUGRNBEPWHFW-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2F)cc1
InChIKey: OJWUERASKIACOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.59, ALogP 3.58, HBA 8, HBD 2, PSA 106.41, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: XHMGCCSDDIDVLY-QQPKDZIPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 0.05, HBA 6, HBD 5, PSA 179.8, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: SZXRRFKYQZMKHS-ACHIHNKUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 686.25, ALogP 4.26, HBA 5, HBD 5, PSA 145.5, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2=O)cc1
InChIKey: UPBKPOXZZHXUGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 446.47, ALogP 1.79, HBA 8, HBD 3, PSA 125.37, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(Cl)cn1)C[C@H](C)N2C(C)=O
InChIKey: YQAONYRSEKZYSC-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.88, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1
InChIKey: CGJRUEYHPVXOLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.32, ALogP 3.54, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IFADPNORWLIFAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 634.27, ALogP 9.62, HBA 6, HBD 0, PSA 59.01, QED 0.12
Compound (SMILES): C[C@@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-XNVILDLWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): O=C(c1ccc(F)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: ZCQFHORTRABIGN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): O=C1c2cc(F)ccc2Nc2ccccc2N1Cc1ccccc1
InChIKey: KPJCQYLIQBFEHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YYBPKCZBLFMASG-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C1=O
InChIKey: YFAJABPVZGNPOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 624.74, ALogP 4.36, HBA 8, HBD 2, PSA 103.59, QED 0.3
Compound (SMILES): CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIKey: KTODDFPIWZQNDC-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of NanoLuc-fused CDK2 (unknown origin) expressed in 293-NB2 cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 3.51, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(O)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: NRRZIKLTKCYGMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.67, ALogP 4.74, HBA 10, HBD 3, PSA 120.67, QED 0.22
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: RQYZWBKWFKVNDK-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 302.36, ALogP 2.14, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=C(CNC(=O)OCC(Cl)(Cl)Cl)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YRDFQODBOZDLBC-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1209.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: LYVASACIAXUCTA-RYGWZTPLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to GLP-1 receptor (unknown origin) assessed as equlibrium constant by surface plasmon resonance analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 4354.03
Compound (SMILES): N=C(N)NCCC[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](CCCNC(=N)N)N(CCc2cccc(Br)c2)C1=N
InChIKey: PLDFVVDKWAWOSJ-QXUSSCGESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 955.16, ALogP 2.49, HBA 7, HBD 13, PSA 288.72, QED 0.03
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(C#N)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: UTOKGWLBRRKBQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.45, ALogP 4.36, HBA 5, HBD 2, PSA 94.62, QED 0.48
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: SOPCZMCBKNDKLK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.95, ALogP 4.7, HBA 4, HBD 1, PSA 90.27, QED 0.53
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCN(C)CC2)CC1
InChIKey: FTDDSIYYEHDUAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 722.67, ALogP 6.09, HBA 11, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): CC(=O)N1CCN([C@@H]2CCC[C@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-DLBZAZTESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3
InChIKey: HPMIGMHXZFMMPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 449.87, ALogP 3.98, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): COC(=O)c1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: SQBGPYNEXWRYCI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.99, HBA 6, HBD 0, PSA 90.65, QED 0.58
Compound (SMILES): COc1ccc([C@@]2(CO)NC[C@H](O)[C@H]2O)cc1OC
InChIKey: QGSDLTWUJJDJQM-ZWKOPEQDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.3, ALogP -0.78, HBA 6, HBD 4, PSA 91.18, QED 0.57
Compound (SMILES): COc1ccc(CC2OC(=O)c3cc(N4CC[C@@H](O)C4)ccc32)c(C)c1
InChIKey: RSNUABOKGSEUCD-QRIPLOBPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): COc1cc(C(O)c2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIKey: IJQXGKDCNCDQME-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged wild type ALK (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.69, ALogP 6.6, HBA 6, HBD 3, PSA 84.85, QED 0.21
Compound (SMILES): O=C(Cc1nn(CC2CCC2)c(=O)c2ccccc12)NCc1ccccn1
InChIKey: PEGAZEBDOLGIFH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 362.43, ALogP 2.45, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(-c3ccccc3)c3c(N)n[nH]c3n2)c1
InChIKey: QCSOWJRXMRBFIE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human recombinant full length GST-tagged MNK2 expressed in insect cells using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by by radiometric scintillation counting method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCC3=C(O)NN(CC)C3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: UBFAJKFVMQUEPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.71, ALogP 4.12, HBA 8, HBD 4, PSA 97.69, QED 0.35
Compound (SMILES): CCOc1cc2ccc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN([11CH3])CC1
InChIKey: KQPRBEOPAONJTD-JVVVGQRLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.49, ALogP 4.11, HBA 5, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(F)(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: IVJYMZOWJKEUNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Mixed-type inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.54, ALogP 4.14, HBA 5, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(Cl)ccc43)ncnc2s1
InChIKey: XZUIPTFXIKGMGA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 428.95, ALogP 3.16, HBA 7, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
InChIKey: QPUOMUAWXDFZQT-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 644.74, ALogP 4.76, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: HRTCELJMLQIFHV-TWFWRPKGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 587.48, ALogP 0.48, HBA 12, HBD 5, PSA 211.25, QED 0.16
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc(N5CCOCC5)ccc4[nH]3)n(Cc3ccccc3)c12
InChIKey: HSSNSHFUCPKNBY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.56, ALogP 2.57, HBA 8, HBD 2, PSA 113.83, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2cnnc2c1
InChIKey: UYWHKGJSHFOELO-CPSHHHPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 22.75 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4cccs4)cn3)ncc2Cl)c1
InChIKey: DLSMFDJMEDXHOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 129.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Cc1cc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)ccc1F
InChIKey: QFSHKTSOSHCZGR-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 353.44, ALogP 3.96, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIKey: GSVXCPWDMIREAJ-DEOSSOPVSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 812.15, ALogP 10.03, HBA 7, HBD 3, PSA 132.79, QED 0.13
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YHKVTAALRDHDQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in LPS-stimulated mouse J774 cells assessed as inhibition of PGE2 production and measured after 24 hrs by enzyme immuno-assay (EIA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.57, ALogP 3.49, HBA 7, HBD 0, PSA 114.5, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
InChIKey: ZQHVEGQHOKDZEN-SNVBAGLBSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4 DNA-binding domain fused full length human RORalpha (305 to 556 residues) expressed in HEK293T cells incubated for 16 to 20 hrs by one hybrid reporter assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 622.42, ALogP 5.55, HBA 6, HBD 3, PSA 102.76, QED 0.37
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IMUOOPDDVOFPFD-KUYQJWAUSA-C
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of heparin binding to factor 10a using chromogenic substrate incubated for 7 min by absorbance based assay
Measurement: IC50 = 724.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1619.34
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2C)ccn1
InChIKey: LFYHQHOSMHERPO-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 385.51, ALogP 4.69, HBA 5, HBD 2, PSA 86.47, QED 0.72
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(CCc4ccccc4)cc3)cc12
InChIKey: RLIQJCBKUKDLPL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.5, ALogP 4.34, HBA 6, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: ZQUBXJBFLQZXKR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 352.46, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YVWGFJJVIYRZMN-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting method
Measurement: EC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.66, ALogP 3.37, HBA 8, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): O=C1NC(Nc2ccc(O)c(F)c2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AKNIGLLNHUTMPO-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.3, ALogP 2.2, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)OC[C@@H]3CO)n2)c(C(F)(F)F)n1
InChIKey: OWBMLJHHHONAMV-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1
InChIKey: DCRFQCIXYQUEKJ-ZVHZXABRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1809 nM (pChEMBL 5.739999771118164)
Descriptors: MW 505.52, ALogP 3.36, HBA 11, HBD 4, PSA 190.42, QED 0.15
Compound (SMILES): COc1cc2nc(NCCCN3CCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: PIZBQXXOLNPHSO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 504.68, ALogP 4.62, HBA 8, HBD 2, PSA 74.78, QED 0.37
Compound (SMILES): CN1CC[C@H](NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)C1.Cl
InChIKey: YDJYCVCVOTXQQE-DZKCPLNDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.47, ALogP 2.02, HBA 6, HBD 3, PSA 95.06, QED 0.52
Compound (SMILES): C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
InChIKey: RHWUVEFQIICMCY-LWZBBKNSSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 5.71, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCCCC4)cc3)NC2=O)ccc1O
InChIKey: RXBPHXFEWBJMNT-AQTBWJFISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.46, ALogP 3.33, HBA 6, HBD 3, PSA 86.19, QED 0.7
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(F)(F)F)nc1
InChIKey: GKIGWXXNOVEAKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 103.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.42, ALogP 5.84, HBA 5, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc12
InChIKey: JNYTXMVDYCNZAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 13.92 nM (pChEMBL 7.860000133514404)
Descriptors: MW 843.94, ALogP 4.5, HBA 11, HBD 6, PSA 221.03, QED 0.06
Compound (SMILES): CCOC(=O)[C@H](Cc1c[nH]cn1)NCC(=O)NNC(=O)COc1ccc(-c2nc3ccccc3s2)cc1OC
InChIKey: ZSMZDSKHXZIRMO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.61, ALogP 1.99, HBA 10, HBD 4, PSA 156.56, QED 0.15
Compound (SMILES): CCC1C/C(=C\c2cc(OC)c(OC)c(OC)c2Br)C(=O)c2ccccc21
InChIKey: CEQFRYMDADEDKF-RVDMUPIBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 5 mins by Ellman's method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.33, ALogP 5.64, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1cc(-c2ccccc2)cs1
InChIKey: WZOQSONUCUVTNE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.59, ALogP 5.27, HBA 4, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: OZGMYWPDVHKULE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 635.7, ALogP 3.23, HBA 11, HBD 4, PSA 180.92, QED 0.09
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)c2cc(C)on2)cc1
InChIKey: UYZDKVGGMZTKJW-YCVJPRETSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 7.17 nM (pChEMBL 8.140000343322754)
Descriptors: MW 724.26, ALogP 1.97, HBA 8, HBD 6, PSA 200.63, QED 0.11
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(NCc2ccccc2)c1
InChIKey: NYSIIFSLAYZHCY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.21
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1
InChIKey: WAYVUPNFIKTCOO-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 16.05 nM (pChEMBL 7.789999961853027)
Descriptors: MW 389.66, ALogP 3.21, HBA 4, HBD 2, PSA 92.75, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
InChIKey: IISVBECEDQMGKL-WEVVVXLNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 297.72, ALogP 2.46, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1
InChIKey: UIJXPAQBXCMOQM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: BEGJXZQGVNJUBB-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 496.52, ALogP 2.57, HBA 10, HBD 0, PSA 102.16, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2-c2nccs2)cc1
InChIKey: SBKSRAKVBCLWTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.71, ALogP 5.35, HBA 10, HBD 1, PSA 116.07, QED 0.25
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)nc2)c1
InChIKey: AJPKXMJSUPWNPX-CQSZACIVSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)COC2.O=C(O)C(F)(F)F
InChIKey: FACBOKLVNCGZMC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Inhibition of mouse PDE9A expressed in recombinant CHO cells coexpressing soluble guanylate cyclase incubated for 6 mins by [3H]-cGMP scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 1.85, HBA 5, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5CC5)c4)n3)c2)C1
InChIKey: JKIDUHXOZVXHEI-GOSISDBHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.55, ALogP 4.62, HBA 7, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
InChIKey: IURJTWHWLCVJAK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 232.24, ALogP 1.01, HBA 3, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(c2cccc(OCC)c2)(c2nnn[nH]2)CC1
InChIKey: BHOBOJXXQSPCML-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of GST-tagged human TET1 (583 to 633 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 327.39, ALogP 1.69, HBA 5, HBD 1, PSA 84, QED 0.84
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: FVVVDLZBHSYIFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 377.45, ALogP 1.9, HBA 8, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KWXDRDKHHVRSNT-OTXSPHLQSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1256.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Br)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: INTKVLJQJDWIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 605.63, ALogP 6.5, HBA 6, HBD 1, PSA 80.47, QED 0.18
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(NCc4ccccc4)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: JVYDGYYQVRQHTD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 605.53, ALogP 8.37, HBA 5, HBD 2, PSA 71.45, QED 0.18
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1cc2ccccc2s1
InChIKey: ZPAROKKEELGGEB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 327.45, ALogP 5.44, HBA 5, HBD 0, PSA 29.96, QED 0.46
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: YYAZUVAPGBAUDQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.34, ALogP 2.33, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): Cc1cc(N2CCCC2c2cccnc2)n2ncc(-c3ccccn3)c2n1
InChIKey: YGGNEDPCSSLGDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.43, ALogP 3.84, HBA 6, HBD 0, PSA 59.21, QED 0.56
Compound (SMILES): CN1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1
InChIKey: BTZKRRFKIKIADV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.42, ALogP 3.09, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: ZMGVXQYQAOSCBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 492.62, ALogP 3.73, HBA 8, HBD 2, PSA 91.85, QED 0.41
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@H](CO)OC3=O)n2)c(C(F)(F)F)n1
InChIKey: DWKKLVKWBYBYKI-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: HAQHXRVCQGZKTN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.27, ALogP 4.1, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2nccs2)c1)c1ccccc1
InChIKey: YLAIIHGBBKNEMU-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of human TASK-3 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 323.38, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: HCYVFIZSHJPMGM-BZWIJWRHSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1050.17
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: ZVYGLLUQUDSJIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 447.52, ALogP 4.12, HBA 5, HBD 2, PSA 111.38, QED 0.48
Compound (SMILES): CC(C)CCc1ccc(CNC(=O)N(Cc2ccc(F)cn2)C2CCN(C)CC2)cc1
InChIKey: CTIYKFZALMMSIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 42.74 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.58, ALogP 4.62, HBA 3, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): COc1ccc(C2NC(=S)N(CCCCO)C(C)=C2C(C)=O)cc1
InChIKey: XOLFYQFOZOPHQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 348.47, ALogP 2.56, HBA 4, HBD 2, PSA 61.8, QED 0.58
Compound (SMILES): Cc1cn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c2ncnc(N)c12
InChIKey: MFGDEFIQBGBXIP-NAGRZYTCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type full length STING expressed in 293T cells incubated for 7 hrs by luciferase/cell based assay
Measurement: EC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 687.46, ALogP -1.43, HBA 19, HBD 7, PSA 316.76, QED 0.12