lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(Cl)c(Cl)c1
InChIKey: XMXCQLKNUCSCIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat liver MAO-A using p-tyramine as substrate preincubated for 15 mins and measured after 45 mins by resorufin-based fluorescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIKey: LDYLIYKANSSERK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.48, ALogP 3.53, HBA 9, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: RSVBTLSIVBWMNF-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1C1CCCC1
InChIKey: CCHKZGBBNLGJND-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 222.33, ALogP 2.81, HBA 2, HBD 0, PSA 32.67, QED 0.67
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: SXFQCNJLULHAKZ-ZXRKZBAXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 773.72, ALogP 2.3, HBA 9, HBD 5, PSA 208.48, QED 0.1
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(Cl)c2F)c2cc(C3=CCNCC3)ccc2n1
InChIKey: GXLYQIGQMYCJNE-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.9, ALogP 5.28, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: LHTKJZOLRHLSNY-UPFUYGJLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2355.71
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: JFBLWAPHLCLLPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.51, ALogP 5.67, HBA 4, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: GFZWJMNHQLZSGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 552.76, ALogP 6.68, HBA 5, HBD 1, PSA 48.05, QED 0.28
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: POTUUCUOBIVSIX-BBWNOGAYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.33 nM (pChEMBL 8.270000457763672)
Descriptors: MW 957.01, ALogP 7.75, HBA 10, HBD 4, PSA 182.98, QED 0.04
Compound (SMILES): CC(=O)N1CCN(c2ccc(C3(c4ccsc4)CC(O)=C(Sc4ccccc4Cl)C(=O)N3)cc2)CC1
InChIKey: ZPLQYMOGHNVLLI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.11, ALogP 5.4, HBA 6, HBD 2, PSA 72.88, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NN4CCCCC4)nn23)cc1
InChIKey: ZZQVHRUCXYZQFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membrane after 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 3.99, HBA 5, HBD 1, PSA 62.53, QED 0.58
Compound (SMILES): C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: MEDBIJOVZJEMBI-YOEHRIQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.51, ALogP 2.86, HBA 4, HBD 3, PSA 64.6, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: YNLMPFZFVJVVBA-MVSGICTGSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by enzyme-coupled method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 1479.92
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(CC)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: ZKUSGSVCPXHYBC-PFLVGNNASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 792.93, ALogP 5.96, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c(O)ccc3ccccc23)c(C)c1
InChIKey: ARLOXCLOYYBZJF-WSDLNYQXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 24 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.4, ALogP 3.69, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): CCOC(=O)C1=C(C(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C)cc1
InChIKey: WIZJHUIMENAGIX-NKSUMMKUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.48, ALogP 3.33, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: XHZMFRMLLMSLOP-CNGXUBNGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2661.06
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccccc3F)c3ccc(C)cc23)CN1
InChIKey: HYXKGYXYUFTOKO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.44, ALogP 3.39, HBA 5, HBD 1, PSA 63.46, QED 0.77
Compound (SMILES): Cc1cccc2c(C=O)c[nH]c12
InChIKey: KTUFZHVVJBHGKZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 159.19, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIKey: OMLKSRSOAAIEAA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): CCN1CCc2c(sc3nc(-c4ccc(O)cc4)[nH]c(=O)c23)C1
InChIKey: OATXPRHSBNGJIL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.74, HBA 5, HBD 2, PSA 69.22, QED 0.76
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)c1
InChIKey: LEWLFGLUQJDFOC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O
InChIKey: FNEIPUDBAAQDAU-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.42, ALogP 0.98, HBA 5, HBD 2, PSA 126.64, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)CSc2ccc(-c3cccs3)nn2)cc1OC
InChIKey: DUDKLZIUGPGBMQ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 387.49, ALogP 3.95, HBA 7, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CCCC4)n23)cc1
InChIKey: JDIRUPIHUUHAKK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.48, ALogP 4.13, HBA 5, HBD 2, PSA 82.22, QED 0.66
Compound (SMILES): CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)cc1C2=O
InChIKey: ZOWYIAURXHSNOB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Poison activity at recombinant human topoisomerase 2beta using pBR322 plasmid as substrate after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 577.71, ALogP 3.06, HBA 9, HBD 3, PSA 127.92, QED 0.25
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4nc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: OKVVMBZZQJDJFO-BBACVFHCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): Nc1ncnc2c1c(Sc1cc(C(F)(F)F)ccn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: DSPYCJYEUFPWIN-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 525.47, ALogP 0.79, HBA 12, HBD 3, PSA 181.36, QED 0.39
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12
InChIKey: FZXLZZAXHCHSEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.9, ALogP 4.64, HBA 4, HBD 4, PSA 112.9, QED 0.29
Compound (SMILES): COc1ccc(Br)cc1CCN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: SFQQSYYQQQHTLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.32, ALogP 1.26, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): COc1ccccc1OC[C@@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CVJRDTQAGPSJHS-DEOSSOPVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin)
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.03, ALogP 5.18, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)cc1
InChIKey: RAYLZZYHGLFBRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: PECWEWXIAHFWNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 513.66, ALogP 4.14, HBA 8, HBD 0, PSA 107.28, QED 0.28
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(F)ccc2o1
InChIKey: ZLUZWZHRMJUNFI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.5, ALogP 4.1, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): NCc1cc(=O)c2ccccc2[nH]1
InChIKey: UAXWFGJUBIDUNN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 174.2, ALogP 0.99, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: WHTYOOSKWPNGMT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.89, ALogP 4.73, HBA 7, HBD 1, PSA 101, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OC3CCOC3)c2)c(=O)n1-c1ccccc1
InChIKey: CUOQTABKULPEKC-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Agonist activity at TrkC (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NT-3 by fluorescence complementation assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.46, ALogP 2.64, HBA 8, HBD 1, PSA 104.55, QED 0.48
Compound (SMILES): O=C(O)C1CC(Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: JAJYRFNMRYGCHL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 420.86, ALogP 4.58, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCOP(=O)(OCC)C1N=CC2C(=O)N(C)C(=O)C21
InChIKey: OIGXZBISTBFTDV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [3H]clonidine from I1IR in human brain frontal cortex in presence of adrenaline incubated for 45 mins by liquid scintillation spectrometry
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.24, ALogP 0.89, HBA 6, HBD 0, PSA 85.27, QED 0.55
Compound (SMILES): Cc1ncnc2c1ncn2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: LSZMUYMJVQRHOS-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 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 and measured for 10 mins by FRET assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 565.7, ALogP 2.15, HBA 9, HBD 3, PSA 156.33, QED 0.22
Compound (SMILES): CC(=O)Nc1nc(-c2cc(Cl)c(Cl)s2)cs1
InChIKey: MDZDHZNHYGFGHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.2, ALogP 4.14, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cn1cc(NC(=O)c2cncc(-c3ccnc(NCC4CC4)c3)c2)c(C(N)=O)n1
InChIKey: NFKDHBAEZIABIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.44, ALogP 2.05, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): O/N=C1/c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: RTGXFMILHOZZOV-YYDJUVGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.91, ALogP 4.43, HBA 4, HBD 1, PSA 39.07, QED 0.61
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccn[nH]2)c(N)c1C#N
InChIKey: GKAKMXDDWKPKPB-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 275.34, ALogP 1.98, HBA 6, HBD 3, PSA 107.59, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZALJUEVQWZLWKV-AUYOFGQMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2618.97
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: FNMDXXJUWSYEOG-MBYPEZBOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2567.97
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc([C@H](C)N)cc4)no3)n2)cc1
InChIKey: BRGUQOISTYVOBM-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 463.56, ALogP 4.25, HBA 8, HBD 2, PSA 137.99, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccccc3C)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: POLDIRNTSLXBIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29710 nM (pChEMBL 4.53000020980835)
Descriptors: MW 486.57, ALogP 6.1, HBA 7, HBD 1, PSA 89.76, QED 0.16
Compound (SMILES): COc1ccc(CCN(Cc2ccc(CCCCCNC(=O)/C=C/c3cccnc3)cc2)C(C)C)cc1
InChIKey: ADZJBVIFJHGRMP-KNTRCKAVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.7, ALogP 6.09, HBA 4, HBD 1, PSA 54.46, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: GGEMIQJMFZZJDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 939.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 502.99, ALogP 3.55, HBA 8, HBD 4, PSA 155.23, QED 0.4
Compound (SMILES): COc1ccc2c(C3=C(c4nn(C)c5ncccc45)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: OBHZQTFINGNSFP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.52, ALogP 2.79, HBA 9, HBD 1, PSA 108.86, QED 0.36
Compound (SMILES): CC(O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIKey: FTMYHLQRBRBVKX-UOOZRTQDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.55, ALogP 4.48, HBA 7, HBD 0, PSA 91.52, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3S(=O)(=O)c2ccccc2)C1
InChIKey: AQTPEZKBHVIXLA-ZDBAVTLFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.66, ALogP 3.99, HBA 5, HBD 1, PSA 91.06, QED 0.5
Compound (SMILES): Cc1cc(OC2CCCCC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: UGIOHMAOORUNFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.38, ALogP 3.89, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](c3ccsc3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIKey: QXEBBPGCVMMMOF-SJBKTWHCSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by AlphaScreen assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.58, ALogP 6.09, HBA 4, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCCCCCc1ncc2c(N)nc3ccccc3n12
InChIKey: GNQDPBCRDNXQPK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.36, ALogP 3.59, HBA 4, HBD 1, PSA 56.21, QED 0.72
Compound (SMILES): O=C(O)c1cccc(CCCCCCC(=O)N2CCCC2)c1
InChIKey: ORLJMDYAJURICX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.4, ALogP 3.5, HBA 2, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: CEMOQXVXHKWZIW-FKEAHFMHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4071 nM (pChEMBL 5.389999866485596)
Descriptors: MW 3487.05
Compound (SMILES): COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C#N
InChIKey: YXQKRIGXEJURFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol as substrate after 30 to 60 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.53, ALogP 3.63, HBA 7, HBD 0, PSA 95.24, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FUWCPOROZIOYQR-CRCFPDGUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1844.07
Compound (SMILES): Cc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3ccc(Cl)cc23)cc1
InChIKey: MKZHTNBFDLHZRE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.85, ALogP 6.02, HBA 2, HBD 0, PSA 22, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: IRHMAVUHRFPBIR-RGJHRIFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 484.64, ALogP 4.11, HBA 5, HBD 4, PSA 90.62, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2CCCC3C)cc1
InChIKey: XFDHCVKSMUZCIX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 253.35, ALogP 3.47, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCCC5)n3)cc2F)cn1
InChIKey: BFZOWFDWBMRNCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.57, ALogP 5.99, HBA 7, HBD 1, PSA 60.56, QED 0.41
Compound (SMILES): Cc1cc(-c2cc(S(=O)(=O)NC(C)(C)C)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: HLMSXUMNSGPAKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 1 (49 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 487.53, ALogP 4.75, HBA 5, HBD 2, PSA 92.67, QED 0.42
Compound (SMILES): COc1ccc(-c2cc3c(N[C@H](CO)CC(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: GSBYTPQPHDYKMO-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.45, ALogP 2.32, HBA 7, HBD 3, PSA 114.77, QED 0.55
Compound (SMILES): CC1(Oc2ccc(Cl)cc2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIKey: MLQFCCRYUWOUAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2long receptor (unknown origin) assessed as increased in cAMP accumulation
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 413.87, ALogP 5.67, HBA 3, HBD 0, PSA 21.7, QED 0.61
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCNCC4)cc3)oc12
InChIKey: ULAWEOWOXLQMRH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 448.48, ALogP 3.41, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: KMQDEVDBINCIQD-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 497, ALogP 2.19, HBA 6, HBD 2, PSA 125.01, QED 0.63
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc2c1
InChIKey: KAJGNCNYCJWWPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: HJYSQORNBGTBRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 490.62, ALogP 0.69, HBA 11, HBD 2, PSA 139.46, QED 0.51
Compound (SMILES): S=C(Nc1cccnc1)c1ccccn1
InChIKey: LFGWTZUVAVTJKH-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using GST-labelled LC3B as substrate after 24 hrs by coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: IQTJLUNRJWPTSE-WUTXEKBLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1611.8
Compound (SMILES): CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIKey: WPYQTTYRYHYAEH-QYQHSDTDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 556.44, ALogP 4.62, HBA 5, HBD 3, PSA 133.96, QED 0.41
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)c(I)c1
InChIKey: CFXDNGYQZNMBJJ-KBPBESRZSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 578.14, ALogP 2.08, HBA 4, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): Nc1cc(OCc2ccccc2F)c2nn[nH]c2n1
InChIKey: LHFNYVLMGYAFGV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.24, ALogP 1.65, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: PFCNMPSPLUWCLK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 556.66, ALogP 8.01, HBA 5, HBD 1, PSA 73.46, QED 0.2
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2cccc3ccccc23)s1
InChIKey: ODMXOEZFGXUVLU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): N#CN1CC[C@@H](N2CCCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2(=O)=O)C1
InChIKey: XMIRRMYOAPGQMD-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.41, ALogP 1.89, HBA 5, HBD 1, PSA 96.33, QED 0.76
Compound (SMILES): CC(C)Nc1nc2ccccc2nc1N1CCC(Oc2ccc(Cl)cc2F)CC1.Cl
InChIKey: BXKVDIZJEPAIQE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 414.91, ALogP 5.29, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): CC1=CCC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@H]12)C3(C)C
InChIKey: FRJSECSOXKQMOD-HQRMLTQVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using (RHKK(Ac)AMC as substrate
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 272.48, ALogP 6.29, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): C[C@@H](/C=C\[C@H](O)C(C)(C)O)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIKey: ULZUWKJCVZFDGB-XKFSNJOWSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.57, ALogP 3.22, HBA 5, HBD 3, PSA 94.83, QED 0.47
Compound (SMILES): Cc1nc(N2CCCN(C)CC2)c2c3c(sc2n1)CCC3
InChIKey: FZHZDQJGFFXYRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.45, ALogP 2.63, HBA 5, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: FHHLLOYGUMAOOP-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.9, ALogP 5.48, HBA 5, HBD 3, PSA 95.34, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: UGXSQWGCVQNENL-RJGTYQHLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1586.77
Compound (SMILES): OCCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: XNVCHGQLJXLORW-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.52, ALogP 3.48, HBA 6, HBD 1, PSA 54.18, QED 0.74
Compound (SMILES): CCNC(=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCN5CCC[C@@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: UZLPYNNAGQTNCS-ZHFJTULBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.64, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: VDZUVXBTHOADTK-LBJGZVHDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 868.99, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1