lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: MQJBNGGMAUMWEV-NEPJUHHUSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 317.42, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1
InChIKey: NUHOPPHRWCVLAP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.35, ALogP 3.68, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccs5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccs1
InChIKey: AGRYTHOOPDGAEC-FDVQSTIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 945.23, ALogP 11.39, HBA 10, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccccc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: DAGXYONTKBHFFV-ONKGAQLOSA-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 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 672.78, ALogP 3.61, HBA 10, HBD 1, PSA 154.61, QED 0.2
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cnc21
InChIKey: QDLFZSXYMYOCBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 595.84, ALogP 7.81, HBA 7, HBD 3, PSA 96.76, QED 0.13
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)ccn1
InChIKey: OQCHHHATCNAHKF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 6.37, HBA 2, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)C(=O)C21
InChIKey: BZDXHUHJTOQCFC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 498.56, ALogP 5.01, HBA 6, HBD 0, PSA 85.27, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(OCC4CC4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: DXBMGLJOJMGQLD-QAPCUYQASA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 549, ALogP 4.79, HBA 7, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c(C(=O)O)c1
InChIKey: WCOGYLIWFVVFEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 416.39, ALogP 3.45, HBA 5, HBD 2, PSA 113.01, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OCC2CC2)n2cc[nH]c(=O)c12
InChIKey: KSCZXWRWRBMKMD-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.46, ALogP 2.76, HBA 5, HBD 2, PSA 92.67, QED 0.68
Compound (SMILES): Oc1cccc(/C=C/c2ccc(O)cc2O)c1
InChIKey: NAAOQSKJMNPWMU-SNAWJCMRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): COc1ccc(Cc2c(N)nc(-c3ccccn3)nc2N)cc1
InChIKey: GPQRSSNRWBYLCH-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 2.3, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)C[C@@H](C(F)(F)F)SC(N)=N1
InChIKey: SNMHOUWVJNSJDG-YJBOKZPZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.43, ALogP 4.38, HBA 6, HBD 2, PSA 89.6, QED 0.65
Compound (SMILES): COc1ccc(N(CCCCc2ccnc(NCCN)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: ZSNSSKMMFXWNPZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.66, ALogP 3.6, HBA 8, HBD 3, PSA 119.56, QED 0.27
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: PUJSCTGTZISDHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.5, ALogP 2.88, HBA 4, HBD 2, PSA 85.51, QED 0.48
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCc1ccccc1
InChIKey: DDCRMMMYFUJBST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 484.43, ALogP 5.01, HBA 7, HBD 1, PSA 87.5, QED 0.38
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](NC(=N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CXPRLKXVJXKVJM-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 291.4, ALogP 1, HBA 5, HBD 4, PSA 102.95, QED 0.49
Compound (SMILES): C=CC(=O)Nc1nc(-c2ccccc2)c(C)s1
InChIKey: WEFWFGQBBJPBBX-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 244.32, ALogP 3.24, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): C/C1=C/C[C@@H]2[C@H]([C@@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@H](c4ccccc4)[C@@]3(C)CC[C@@H]1O)C2(C)C
InChIKey: WOEMYLQMZGBMMS-WCEURSABSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 490.6, ALogP 5.39, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): Cc1cc(NC(=S)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1
InChIKey: KDTXPEZGPLQCAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.51, ALogP 3.79, HBA 7, HBD 1, PSA 73.45, QED 0.68
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3cc4c(=O)oc5ccccc5c4n3)CC2)c1
InChIKey: YJTWTJDYYWKDQV-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.54, ALogP 2.72, HBA 7, HBD 0, PSA 88.65, QED 0.44
Compound (SMILES): O=C1CC(C(=O)Nc2ccccc2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1
InChIKey: XSVYGTAGCMWZOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.46, ALogP 3.27, HBA 5, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): Cc1ccc(C2CCCCN2S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: MKYIHEJBAWWZKP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.47, ALogP 3.24, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN(C)C(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1
InChIKey: RFRZIONVMUJANR-MOUTVQLLSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.66, ALogP 3.53, HBA 6, HBD 3, PSA 94.14, QED 0.52
Compound (SMILES): C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MZXJUBCQPAWCDI-SNVBAGLBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.33, ALogP 2.58, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\SC(=S)N(c4ccc(C(=O)O)cc4)C3=O)ccc21
InChIKey: JARGWYFGVKZVTR-BKUYFWCQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using DDCoA as substrate
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.54, ALogP 5.44, HBA 5, HBD 1, PSA 62.54, QED 0.34
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2
InChIKey: JPFIVLHIBZXRKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.56, ALogP 4.55, HBA 9, HBD 1, PSA 82.68, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(O)c(Cl)c3)n2)c1
InChIKey: JMTSOPXJTPHDAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.94, ALogP 6.6, HBA 5, HBD 3, PSA 92.07, QED 0.26
Compound (SMILES): Cc1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1
InChIKey: MPGWCAQSWRCGII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 285.31, ALogP 1.23, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): COc1cccc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1F
InChIKey: HQNQQPWBCXNWHL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 220.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: KZWWKEDDKSBQQG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 664.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 553.53, ALogP 6.16, HBA 9, HBD 1, PSA 100.39, QED 0.25
Compound (SMILES): O=C(NNS(=O)(=O)c1cc(O)ccc1F)c1cc(F)cc(-n2cccn2)c1
InChIKey: YWHWWSGHIUDZPG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.36, ALogP 1.48, HBA 6, HBD 3, PSA 113.32, QED 0.57
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HFMNMDWJSINROD-PZUNEJSGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 688.78, ALogP 3.89, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): c1ccc(CC2CCCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1
InChIKey: CHOMWNJGXVFLQV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.5, ALogP 5.15, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GNRXGRMVFHHKQV-UOMUMQQASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 interaction in human jurkat cells co-expressing TCR promoter assessed as TCR activation by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1633.01
Compound (SMILES): O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCOCC1
InChIKey: LXEMPAJBQZSAJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 380.43, ALogP 2.78, HBA 7, HBD 2, PSA 96.03, QED 0.57
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MAEFGFGBQJSFLS-STOOWHJTSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.76, ALogP 6.46, HBA 4, HBD 0, PSA 57.69, QED 0.39
Compound (SMILES): OCCN(Cc1ccc(Cl)cc1)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: BFYPIPMOGUCBSC-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.98, ALogP 5.17, HBA 4, HBD 2, PSA 61.38, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: KCUHCZGGILMWJX-RUVYTSNXSA-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 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1825.19
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2nccc2C)c1
InChIKey: GFUKRHNOZDVABX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIKey: JMYPUVLOYLMYLW-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.61, ALogP 6.55, HBA 5, HBD 1, PSA 81.3, QED 0.27
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCC(=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: REDUTJVDNZYVPL-CKGBFGRYSA-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 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 971.03, ALogP 8.14, HBA 10, HBD 4, PSA 182.98, QED 0.03
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc(-c3ccccn3)n2)cc1
InChIKey: YDOMRSKFNVCHLY-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 407.52, ALogP 4.29, HBA 7, HBD 0, PSA 82.79, QED 0.39
Compound (SMILES): Cn1ccnc1CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: IVEAXBMPPRRSFH-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.5, ALogP -0.75, HBA 13, HBD 3, PSA 186.29, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MJIRHAUHJSGORB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.56, ALogP 2.66, HBA 7, HBD 2, PSA 119.55, QED 0.43
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3CC)c2cc[nH]c2c1=O
InChIKey: MOSXHKAISRXEST-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.52, ALogP 3.41, HBA 6, HBD 1, PSA 85.15, QED 0.46
Compound (SMILES): CCS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: BDCRVDBKJOKGES-UHFFFAOYSA-N
Target: Protein M2-1 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P04545
Assay: Viral Cytopathic Effect (CPE) Assay: To measure anti-RSV activity of compounds, 96-well plates are seeded with 6×103 cells per well in Dulbecco's modified Eagle's medium (DMEM) containing 10% fetal bovine serum (FBS). Cells are infected the next day with sufficient RSV Long strain (ATCC) to produce an approximately 80-90% cytopathic effect after 6 days, in the presence of serial half-log diluted compound in a total volume of 200 μA per well. The viability of cells is assessed after 6 days using Cell Counting kit-8 (Dojindo Molecular Technologies). The absorbance at 450 nm and referenced at 630 nm is measured to determine 50% effective concentration (EC50)The compounds of the present invention were tested for their anti-RSV activity, and the activation as described herein. The Examples were tested in the above assay and found to have EC50 of about 0.0001 μM to about 10 μM. Particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 1 μM. Further particular compound of formula (I) were found to have EC50 of about 0.0001 μM to about 0.1 μM.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.98, ALogP 4.09, HBA 5, HBD 0, PSA 72.27, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1
InChIKey: YFCWAVXQDQOYNP-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.52, ALogP 4.89, HBA 8, HBD 0, PSA 75.47, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1sc(C)nc1C
InChIKey: YSVRRKKYMUNGCQ-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.63, ALogP 3.97, HBA 6, HBD 1, PSA 83.89, QED 0.51
Compound (SMILES): N#Cc1cc(F)cc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIKey: XFDNDNUPTKELNJ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.33, ALogP 1.27, HBA 7, HBD 1, PSA 114.93, QED 0.83
Compound (SMILES): CCn1cc2cc(C3CC(c4c(-c5ccccc5)c5cc(Cl)ccc5[nH]c4=O)=NN3C(=O)CCC(=O)O)ccc2n1
InChIKey: WXSKQVVMKRAQRL-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 568.03, ALogP 5.76, HBA 6, HBD 2, PSA 120.65, QED 0.26
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cc1C(F)(F)F
InChIKey: DPTFXICMQHYXLC-UKRRQHHQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.37, ALogP 3.04, HBA 6, HBD 3, PSA 117.93, QED 0.58
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)CN1C(=O)COc2ccccc21
InChIKey: RNUSSSRNYZJSJA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 486.49, ALogP 2.41, HBA 9, HBD 2, PSA 133.83, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](CCc1c[nH]c3ccccc13)N(C=O)CC2
InChIKey: PIORUUQSJASDET-HXUWFJFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D catalytic domain using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 364.45, ALogP 3.87, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): CSc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: GRCHLKSCKPFDFV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.54, ALogP 4.44, HBA 7, HBD 1, PSA 80.82, QED 0.45
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: PYZKAWLWEDFDBE-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 = 9469 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.83, ALogP 4.11, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(F)cc4Cl)C3)cc2c1C
InChIKey: WPYMONDLNWOMJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.83, ALogP 3.05, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): COc1cccc(N2CCC(C(O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIKey: YXSZGMKEEIZJRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.86, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.79
Compound (SMILES): O=C(CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: BNOPRJQZOQXMAA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of N-[2-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-N'-[6-[4-[5-[[2-(2-pyridyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]pentanediamide binding to human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS by fluorescence polarization binding assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 650.69, ALogP 4.7, HBA 11, HBD 2, PSA 153.36, QED 0.16
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: NFCORFXNZAURBM-MEDUHNTESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.2, ALogP 5.17, HBA 5, HBD 2, PSA 72.09, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1cccc(Cl)c1
InChIKey: NTTQBGWLVYQFAL-SRZZPIQSSA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: CAVSCPUQQCETPZ-FNORWQNLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 9156 nM (pChEMBL 5.039999961853027)
Descriptors: MW 469.4, ALogP 1.94, HBA 8, HBD 3, PSA 138.59, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl
InChIKey: VSGAQEPRDWDRPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 442.95, ALogP 2.87, HBA 5, HBD 3, PSA 126.56, QED 0.4
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1)C(=O)O
InChIKey: MAJOKGVPWQXGOQ-ZWGOZCLVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)NCc1ccccc1
InChIKey: LGDJHJKAMHNMPF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.02, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)NCCN2CCOCC2)[nH]c2ccccc12
InChIKey: BRGIOXRLXBTXFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.42, ALogP 1.09, HBA 4, HBD 2, PSA 74.43, QED 0.86
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)CC1
InChIKey: YBPHQXQYXLFKKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 267.31, ALogP 0.84, HBA 4, HBD 1, PSA 92.83, QED 0.86
Compound (SMILES): O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: UIADWSXPNFQQCZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of hydrolase activity of full length human soluble epoxide hydrolase pre-incubated for 30 mins before PHOME substrate addition by fluorescence based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 376.24, ALogP 5.72, HBA 3, HBD 1, PSA 63.33, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: BMZYXLWLLWZVBA-JFNLZTRQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.1148 nM (pChEMBL 9.9399995803833)
Descriptors: MW 1901.21
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(CN2CCCC2)cc1)CCC3
InChIKey: VXYXWLCJZNEYSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.51, ALogP 4.85, HBA 2, HBD 1, PSA 22.27, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3noc(-c4ccccc4)n3)n2)cc1
InChIKey: ZFQAKLNTCBPIMT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.48, ALogP 3.62, HBA 8, HBD 1, PSA 124.86, QED 0.52
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nc(C(=O)O)cs1
InChIKey: WOVCYGKCVAQWQM-LREOWRDNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.28, ALogP 2.22, HBA 8, HBD 3, PSA 157.58, QED 0.33
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: REAZQDQOBYBBHG-JYBAGDLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1759.06
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccc1OC(F)(F)F
InChIKey: ZHUMOPHHIOSSLV-LSFURLLWSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.76, ALogP 4.08, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: IWLCXIASSPGGKY-WIUTUDMISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.375 nM (pChEMBL 9.430000305175781)
Descriptors: MW 3784.33
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XSZRZZUMTNSTSS-UFTMZEDQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 819, ALogP 5.48, HBA 10, HBD 4, PSA 194.85, QED 0.06
Compound (SMILES): CCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)C1CCC(C)CC1
InChIKey: MUQPLADEDVFRRV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.92, ALogP 6.99, HBA 4, HBD 2, PSA 75.63, QED 0.45
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1N1CCN(c2cccc(N3CCN(C)CC3)c2)S1(=O)=O
InChIKey: FELJKVPTDKFFFE-LPHOPBHVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 404.54, ALogP 0.61, HBA 6, HBD 0, PSA 74.13, QED 0.69
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(C4CC4)nc3)c(O)cc2Br)C1=O
InChIKey: JLUUOJRUAPOZPI-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 462.33, ALogP 4.07, HBA 7, HBD 1, PSA 92.62, QED 0.67
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)n1nc(OCCN2CCCCC2)c2ccccc21
InChIKey: AYMRUPGZRKXYGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 418.32, ALogP 4.9, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3cc4n(n3)CCC(=O)N4)c(C)cc2n1
InChIKey: UBZDTUZIHWMFOY-CQSZACIVSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.49, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.39
Compound (SMILES): NC[C@H](Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: HHSLFPVGKCXEOG-FQEVSTJZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.83, ALogP 5.23, HBA 4, HBD 1, PSA 61.28, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)n1
InChIKey: RPMUPAMDBOWVBK-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.6, HBA 5, HBD 3, PSA 117.26, QED 0.3
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)ccn2n1)c1cccc(Br)c1
InChIKey: SESNBPLHRPBUPE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 394.23, ALogP 3.81, HBA 5, HBD 1, PSA 72.18, QED 0.57
Compound (SMILES): COc1cc(OCc2ccccc2OC)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: RBFLZUAOVKNRJB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed as inhibition of AYPGKF-induced intracellular calcium mobilization preincubated for 30 mins followed by AYPGKF addition and measured by calcium indicator-based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.48, ALogP 4.81, HBA 9, HBD 0, PSA 80.25, QED 0.36
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)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](CC(C)C)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
InChIKey: IPQOATXOSQXMAT-CHRQZWNTSA-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 2495.83
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: ZVACQTWMWREIFX-BHLCAWQRSA-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 <= 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1627.88