lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1ccc(-c2ccccc2)cc1
InChIKey: MQQDBYBTAKWKRT-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 3.58, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): Brc1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIKey: PXJRNSSFQSUUFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor measured after 120 mins by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.35, ALogP 4.47, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: WRVPVQAIXXARDJ-UIOOFZCWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 641.75, ALogP 3.4, HBA 8, HBD 6, PSA 202.38, QED 0.05
Compound (SMILES): Cc1c(C(=O)N2CCC(C)(C#N)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: SXUOBUQNWVUFBD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.43, ALogP 1.52, HBA 6, HBD 1, PSA 107.67, QED 0.87
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OC)c(=O)n2C
InChIKey: LCCXQAJFFPVCRJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): COc1cccc(OCCN2CCN(C(=O)c3cc4cccnc4[nH]3)CC2)c1
InChIKey: PSIMZXQMJNBYKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): COc1cc(N(CC2CC2)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: AISRHAIYKNFXIL-IRXDYDNUSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in zymosan-stimulated human PBMC assessed as inhibition of LTC4 production preincubated for 45 mins followed by zymosan stimulation and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 434.41, ALogP 4.56, HBA 5, HBD 1, PSA 79.73, QED 0.61
Compound (SMILES): COc1cc2c(cc1O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: BOEIVBTYRVQZOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 51940 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359.42, ALogP 2.98, HBA 6, HBD 1, PSA 60.39, QED 0.86
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)s1
InChIKey: YJLAMQHRJPJWGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FZMXPDOZRMFHJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)C3(CCC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RPTLLOSCROUONB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.44, ALogP 1.76, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): COC(=O)N[C@@H](CO)C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21
InChIKey: SQFLZGALYHIERH-PAZKAOLOSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 804.95, ALogP 6.1, HBA 9, HBD 5, PSA 194.87, QED 0.11
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCNCC4)cc3)oc12
InChIKey: CXASBLCGPKVNJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Binding affinity to N-terminal His6-tagged USP8 catalytic domain (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance method
Measurement: Kd = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 382.42, ALogP 2.68, HBA 7, HBD 3, PSA 95.17, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12
InChIKey: IORSPJDJAZSUDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.34, ALogP 2.31, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: YEKFBHWENILBLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): C[C@H](CC[C@H](O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YGYRVCWLOZJWRP-NLDKHYOTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.67, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)n2cc[nH]c(=O)c12
InChIKey: VSAWXMGNQNOOSA-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 2 (344 to 455 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 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.49, ALogP 2.53, HBA 6, HBD 2, PSA 101.9, QED 0.66
Compound (SMILES): O=C(OC1C[N+]2(CCCOCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: YQCSYCNMTWLAIO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.63, ALogP 4.68, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[s+]1[O-]
InChIKey: FGIDWKHGJPGXEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.19, HBA 6, HBD 0, PSA 84.13, QED 0.46
Compound (SMILES): CCCCN1CCC(CCC(=O)c2ccc3[nH]ccc3c2)CC1
InChIKey: NAPNJRUKMMPNCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.46, ALogP 4.64, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CO)[C@H](C)C3)cnc12
InChIKey: ZZKHNORWGGHYQN-XUAYLNFESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.48, ALogP 4.72, HBA 7, HBD 1, PSA 70.31, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CC(C)CC3)cc1
InChIKey: NYQVUBZULKNKET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)NCCN(C)C)CC2)n1
InChIKey: ZBKJAWUTVLAEJE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 595.68, ALogP 1.44, HBA 12, HBD 1, PSA 130.84, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCN2CCC(Cc3ccccc3)CC2)c1)c1ccccc1O
InChIKey: GIILMBIOAIBFQQ-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(O)c1
InChIKey: FIYFCZJQDWQCTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MPZBCRHSPRVKDV-BVACTXHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): O=C1C(=O)c2cc(Br)cc([N+](=O)[O-])c2-c2ccc(Br)cc21
InChIKey: VNULIYCWVUMGMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: RTX Competition Binding Assay.: Binding studies with [3H]RTX were carried out as follows. The binding assay mixtures were prepared in 1.5 ml centrifuge tubes and consisted of a fixed concentration (approximately 2 nM) of [3H]RTX (37 Ci/mmol specific activity, PerkinElmer Life Sciences), various concentrations of competing ligands, and 100 g protein of membranes from induced CHO-hTRPV1 expressing cells (approximately 1-3×106 cells) in Dulbecco's phosphate buffered saline (DPBS, with Ca2+ & Mg2+) for a total volume of 350 μl. The assay mix contained bovine serum albumin at a final concentration of 0.25 mg/ml (Cohn fraction V; Sigma-Aldrich, St. Louis, Mo.). In each set of experiments, nonspecific binding were determined in the presence of 200 nM non-radioactive RTX. The binding reaction was initiated by placing the assay mixture in a 37° C. shaking water bath for 60 minutes (−30 rpm). The assay mixture was then chilled on ice for 2-3 min before adding 100 μl of α1-acid glycoprotein (2 mg/ml; Sigma-Aldrich) and mixed thoroughly. The tubes were kept on ice for an additional 10 min. The bound and free ligands were then separated by centrifugation (12,200 rpm for 15 minutes) in a Beckman Coulter centrifuge Allegra 21R. 200 μl of supernatant was collected for determination of free ligand. The remainder was removed by aspiration.
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411, ALogP 4.17, HBA 4, HBD 0, PSA 77.28, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)cc1
InChIKey: CXZAIZARJJGIOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.8, ALogP 6.37, HBA 3, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: LXZMHBHEXAELHH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.57, ALogP 4.28, HBA 7, HBD 1, PSA 114.62, QED 0.55
Compound (SMILES): C[C@H]1COc2cc(-c3cc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)ccc2C(=O)N1
InChIKey: GWIOKJCQVZAZJK-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 478.57, ALogP 3.29, HBA 6, HBD 2, PSA 114.62, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
InChIKey: DGHLLMFHASRJAN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 432.32, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): Cc1ncc(F)c(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIKey: XYKCKEKCKGZVMC-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.34, ALogP 2.02, HBA 5, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): C[C@](O)(Cn1cc(F)c2ccccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: HNYPIQOXPNNKEK-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.8, ALogP 3.7, HBA 4, HBD 2, PSA 78.05, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: SKAXSGOLYXWZMF-OJJQZRKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 678.23, ALogP -0.17, HBA 7, HBD 9, PSA 264.48, QED 0.05
Compound (SMILES): COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(OC)n1
InChIKey: ZKUCSIBYPOHTCH-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79 dimethylation measured after 72 hrs by ELISA
Measurement: ED50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 607, ALogP 4.61, HBA 12, HBD 2, PSA 146.68, QED 0.27
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: OSZJZIMGVAMBKO-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): C=CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: BDLNPDSSIHJJTH-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.39, ALogP -2.19, HBA 12, HBD 4, PSA 197.93, QED 0.37
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12.Cl
InChIKey: RYCYAEKBALFRQX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 337.4, ALogP 3.5, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)N1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: ZFJYBIDCQXNLFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 458.57, ALogP 3.36, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): COc1cc(OC)cc(Oc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
InChIKey: KALPQPZCJOYKLC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) assessed as inhibition of substrate demyristoylation using (Z)-(Myr)-Lys-AMC as susbtrate after 4 hrs in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 509.57, ALogP 4.62, HBA 10, HBD 2, PSA 134.53, QED 0.3
Compound (SMILES): NC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: DUFGBWRDRGDHHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 4.51, HBA 2, HBD 1, PSA 55.98, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(NCC(O)CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: URHHEBOZEUBDLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.43, ALogP 4.29, HBA 7, HBD 3, PSA 113.46, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: PDKBKVLVVGVSIT-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 548.04, ALogP 5.71, HBA 4, HBD 3, PSA 111.73, QED 0.22
Compound (SMILES): Fc1cc(/N=C/c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: HTITXSLPSJHZIN-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 273.7, ALogP 4.11, HBA 2, HBD 1, PSA 41.04, QED 0.7
Compound (SMILES): Fc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1
InChIKey: IHRZDOLIIBFDBL-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.4, ALogP 4.65, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=S)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: CPJWIOGPXBNZFM-VABKMULXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of [3H]-Deltorphin 2 binding to mouse delta opioid receptor expressed in rat GH3 cell membranes by Cheng-Prusoff analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.7, ALogP 0.64, HBA 7, HBD 7, PSA 182.88, QED 0.15
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(OC)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: XJYAEHFIXFRYPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.54, ALogP 3.87, HBA 8, HBD 1, PSA 95.5, QED 0.46
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cn(-c3nn4cccc4c(=O)[nH]3)nn2)CC1
InChIKey: UYENAIAQGXBWNZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.39, ALogP 0.76, HBA 8, HBD 1, PSA 124.97, QED 0.73
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4cccc(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: QTLKEMOUBMXNFP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 590.11, ALogP 4, HBA 9, HBD 2, PSA 158.14, QED 0.26
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(C(C)(C)C)cc3)nc2[nH]1
InChIKey: OATKWXUZHFRDJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.44, ALogP 3.32, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): Oc1cccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)c1
InChIKey: AEIPQWQRUBJPGJ-WBMJQRKESA-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 PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 1, PSA 55.24, QED 0.91
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIKey: PGFUCYYXBTYNNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 557.65, ALogP 4.94, HBA 4, HBD 2, PSA 102.74, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2c(O)cccc2F)cc1
InChIKey: JSIQKOCAQCNBJX-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.6, ALogP 1.34, HBA 6, HBD 5, PSA 153.7, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2cccnc2c1
InChIKey: XPVKQQFUIYGRLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 371.46, ALogP 3.73, HBA 5, HBD 1, PSA 85.09, QED 0.76
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1
InChIKey: AODXAAOVEFUMQT-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.34
Compound (SMILES): COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIKey: IKXTYERQAYAFRG-FQELHTAISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 preincubated for 30 mins followed by QSY7- EISEVNLDAEFC-Eu-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 475.5, ALogP 1.47, HBA 9, HBD 1, PSA 140.13, QED 0.69
Compound (SMILES): Nc1ccc2c(n1)[nH]c1ccccc12
InChIKey: FJTNLJLPLJDTRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 183.21, ALogP 2.3, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CC(C)Oc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1
InChIKey: PPHSDVSKLAXMNM-QGZVFWFLSA-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 367.41, ALogP 2.05, HBA 7, HBD 1, PSA 100.37, QED 0.81
Compound (SMILES): O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1
InChIKey: MVQUMFGKRYJMQJ-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 392.43, ALogP 2.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XSQYTLXRSZMOCG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)C(F)(F)F)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: SZTFNQBDJXEECV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.37, ALogP 3.42, HBA 5, HBD 2, PSA 97.97, QED 0.64
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: JPFBELCQJRROJG-HSTOOWCRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1052.2
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cc(F)cc4c(=O)[nH]3)c2)CC1
InChIKey: ZPMYIRPITCYZOS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.39, ALogP 1.5, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): Cc1ccc(NCc2ccnn2-c2nnc(N3CCC(C(=O)N[C@@H]4CCCC[C@@H]4C)CC3)s2)nc1
InChIKey: FUGSGMMXUVQDOY-GHTZIAJQSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 494.67, ALogP 3.95, HBA 9, HBD 2, PSA 100.86, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cncc(-c3ccc(NS(C)(=O)=O)cc3)c2)c1
InChIKey: BEUIXJCNKIYAAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.46, ALogP 3.75, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1CC1
InChIKey: VEZJVFDLUWRICT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Positive allosteric modulation of 5HT2A receptor (unknown origin) expressed in HEK293 cells co-expressing NFAT-RE assessed as increase in serotonin-induced reponse after 6 to 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.44, ALogP 3.6, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MYJVRBMKLJIVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 578.55, ALogP 6.64, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): COC1(C)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: ZQFNHFFKBPDTDF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.41, ALogP 1.16, HBA 7, HBD 1, PSA 97.52, QED 0.75
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(-c3ccccc3)n2)cc1
InChIKey: CXBDZLKTYZAQNF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.51, ALogP 5.51, HBA 5, HBD 0, PSA 53.47, QED 0.33
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1
InChIKey: ZOYWVBKIJSBNDB-XTWGIRIWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.93, ALogP 4.64, HBA 6, HBD 1, PSA 60.56, QED 0.66
Compound (SMILES): CC(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2)[C@@H](C)OC3)cc1NS(C)(=O)=O
InChIKey: QFLSXXXDGXJLLZ-QGZVFWFLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.66, ALogP 3.58, HBA 8, HBD 2, PSA 110.22, QED 0.52
Compound (SMILES): COc1ccc(-c2c(-c3ccc(NC(C)=O)cc3)noc2CC(=O)O)cc1
InChIKey: IAOSJEXFHSRYOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.37, ALogP 3.6, HBA 5, HBD 2, PSA 101.66, QED 0.69
Compound (SMILES): COC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: ILHVIROQSRNVIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.32, ALogP -0.14, HBA 5, HBD 1, PSA 106.77, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WCLSQZOTPGJZMB-DXCTZZHPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor C47A mutant low affinity site expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins by Gq protein activation based BRET assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2236.74
Compound (SMILES): CC(C)(C)c1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1
InChIKey: HSXVJLICURLLBY-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization incubated for 30 mins measured after 180 seconds by calcium-4 dye based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.9, ALogP 5.49, HBA 4, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: YFIRTELZAMWIHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2S receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 463.56, ALogP 3.05, HBA 6, HBD 2, PSA 76.63, QED 0.38
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cccnc6)c5)CC4)cn3)nccc12
InChIKey: OKSIGHDJUXBCLG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 477.57, ALogP 3.99, HBA 7, HBD 1, PSA 92.59, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(N=[N+]=[N-])cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JKFSQPLNNABFOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.62, ALogP 2.94, HBA 8, HBD 2, PSA 172.92, QED 0.19
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4)c3)sc2n1
InChIKey: HSMMPAYXALDKQV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 3, PSA 83.28, QED 0.39
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCC1
InChIKey: HUGPPWFREWMGFZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.42, ALogP 4.6, HBA 4, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: NXIWTWAXBFTQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 448.55, ALogP 3.09, HBA 5, HBD 2, PSA 105.39, QED 0.56
Compound (SMILES): O=c1oc(-c2ccccc2)nn1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: IOAXVKXNLDSFFC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.47, ALogP 3.24, HBA 6, HBD 0, PSA 54.51, QED 0.57
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: OYZFNFCUBFRNEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 561.45, ALogP 6.33, HBA 6, HBD 1, PSA 75.94, QED 0.27
Compound (SMILES): Cc1cccc(Cc2c(C3CC3)[nH]c3nc(N)nn3c2=O)c1
InChIKey: YJQISPMIWAOWOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.35, ALogP 1.78, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4sccc34)CC2)cc1Cl
InChIKey: HHSGPHVQIFGECU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease E397A mutant (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.92, ALogP 4.81, HBA 5, HBD 1, PSA 54.46, QED 0.68