lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2ccc(F)c(C(F)(F)F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: HOEWEBRVZCXJLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.34, ALogP 4.86, HBA 6, HBD 3, PSA 95.84, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NC(C1CC1)CCO2
InChIKey: YYUZEYWEXPZHOG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O
InChIKey: FYWPIBWNEIANCT-BZHUYTBPSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 3080.44
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCC(F)(F)CC2)cc1
InChIKey: DQABMMOUZFMXEW-IBGZPJMESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 430.43, ALogP 3.69, HBA 3, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: ZDSWQEAIASOXHE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) by AlphaLisa assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 611.83, ALogP 5.22, HBA 6, HBD 2, PSA 80.91, QED 0.36
Compound (SMILES): Fc1ccc2c(CNCC3(N4CCC(F)C4)COC3)c[nH]c2c1
InChIKey: XAKCEAXCSWHTFO-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.37, ALogP 2.21, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: WVRKQDZPZOUPNW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells assessed as inhibition of NADP+ dependent oxidation of S-tetralol using S-tetralol as substrate incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.46, ALogP 2.97, HBA 5, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): Cc1ccc(OCC2CCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: WNMANIUVAWFMGY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.53, ALogP 6.41, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): O=C1CC(c2ccc(OC(=O)N3CCCC3)cc2)Oc2cc(OC(=O)N3CCCC3)cc(O)c21
InChIKey: FIWADZQTBYOIFS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.49, ALogP 4.29, HBA 7, HBD 1, PSA 105.61, QED 0.72
Compound (SMILES): CCOc1cc(F)c(Cl)cc1C(=O)NCC(C)(C)CC(=O)Nc1c(COC)n2n(c1=O)-c1ccccc1CCC2
InChIKey: VYCOZEBCSAQCES-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 573.07, ALogP 4.71, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12
InChIKey: HBROJOMCQONOAW-YOEHRIQHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 309.78 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.33, ALogP 2.71, HBA 7, HBD 4, PSA 126.54, QED 0.37
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccccc1)C2)c1ccc(F)cc1
InChIKey: QAFIVTCWEUXIBV-MVWVFHAYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)cc2)CCN1
InChIKey: ORXLIHVWCSCXBW-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 392.48, ALogP 3.05, HBA 3, HBD 3, PSA 60.16, QED 0.64
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: NJZSDCJQXKYUSL-NJHZRGNWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 730.73, ALogP 5.83, HBA 9, HBD 2, PSA 115.67, QED 0.25
Compound (SMILES): O=C(Nc1ccc2cc[nH]c2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: HJFITLVIBDVAHP-KMZKHPOUSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.43, ALogP 3.72, HBA 4, HBD 2, PSA 79.37, QED 0.74
Compound (SMILES): CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: YTVCTYXKBMNNEV-NEEKEDPPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 714.73, ALogP 6.12, HBA 8, HBD 1, PSA 95.44, QED 0.25
Compound (SMILES): CC(C)Cn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: WMDZMWWESGNOQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.57, ALogP 3.32, HBA 5, HBD 1, PSA 74.23, QED 0.64
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: VKMKNDIXGCZXCH-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured for 60 mins by Lance Ultra cAMP assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.54, ALogP 5.91, HBA 4, HBD 1, PSA 70.32, QED 0.61
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KAUPUNARRGILGQ-MYGLTJDJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.67, ALogP 2.46, HBA 6, HBD 4, PSA 142.7, QED 0.32
Compound (SMILES): O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
InChIKey: BTVOPBCDBRHMPF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.49, ALogP 2.65, HBA 7, HBD 2, PSA 83.04, QED 0.69
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZYQXBSQOPFSOKJ-DVVAFNSXSA-B
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of heparin binding to factor 10a using chromogenic substrate incubated for 7 min by absorbance based assay
Measurement: IC50 = 778.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1699.41
Compound (SMILES): COc1ccc(Cn2ccc3cc(C(=O)NO)ccc32)cc1
InChIKey: BQOSUTIJKDOCIO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 (unknown origin)
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 296.33, ALogP 2.82, HBA 4, HBD 2, PSA 63.49, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BRIFXLOFHLLUBS-YDWJEQILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 511.62, ALogP 1.66, HBA 5, HBD 5, PSA 149.26, QED 0.27
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(Cl)cc1C#N
InChIKey: DLOVVYIYYDQZJE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 502.96, ALogP 3.14, HBA 8, HBD 1, PSA 114.83, QED 0.38
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12
InChIKey: UUQZSFPVUKCRKO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.52, ALogP 3.37, HBA 7, HBD 3, PSA 93.1, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc([C@]2(C)O[C@@H]3N4[C@H](CO[C@H]42)O[C@@]3(C)c2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: PENNQVRJCWPIOY-VYKSXFOXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 591.66, ALogP 5.7, HBA 7, HBD 2, PSA 98.36, QED 0.28
Compound (SMILES): O=C(CNc1ccc(F)c(F)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: FHIIREMWPSHFRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 582.49, ALogP 6.77, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]cnc12
InChIKey: MUDKBIRSCQCUDX-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.38, ALogP 2.72, HBA 6, HBD 3, PSA 86.72, QED 0.47
Compound (SMILES): Cc1nc(N2CCNCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: TWQNXXRFGMYDMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.39, ALogP 4.12, HBA 8, HBD 3, PSA 96.17, QED 0.49
Compound (SMILES): Nc1nc(-c2ccc(Br)cc2)cc(-c2cn(Cc3cccc(Cl)c3)c3ccccc23)n1
InChIKey: ZTBLGRHKLBXAEK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 1 hr by Z-lyte kinase assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 489.8, ALogP 6.81, HBA 4, HBD 1, PSA 56.73, QED 0.3
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2)Cc2ccccc21
InChIKey: FUOZTIPXLPYHCG-JLPGSUDCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 424.54, ALogP 4.53, HBA 4, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2ccc(Br)cc2)CC1
InChIKey: VRPBALIZVGIHBF-IRXDYDNUSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 148.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.3, ALogP 2.52, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): COc1cc(-c2cc3c(O[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
InChIKey: ZMPWFDUDUNZATG-HNNXBMFYSA-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.53, ALogP 3.55, HBA 8, HBD 0, PSA 86.67, QED 0.58
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(C4CCCCC4)CC3)nc12
InChIKey: VHQXTKHIQIUABO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 386.57, ALogP 3.88, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIKey: WYWWARUCRYUKFB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 2 mins followed by substrate addition and measured upto 6 mins in the presence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 616.65, ALogP 6.67, HBA 6, HBD 4, PSA 133.52, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)NC(CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XTMVSVQIYRTKIW-PVJUYUROSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current amplitude at -80 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1613.85
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: RQSBTTNUNYDBEU-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.56, ALogP 1.51, HBA 9, HBD 5, PSA 167.56, QED 0.18
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: WHWYWWKULOGYMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.6, ALogP 4.01, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Cc2ncc(C(=O)N(C)CCCOc3ccc([N+](=O)[O-])cc3)cn2)cc1OC
InChIKey: ZRIATZZGPDRBDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 494.5, ALogP 3.37, HBA 9, HBD 0, PSA 133.99, QED 0.16
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2C)n1
InChIKey: KHFWMULAIBSQOR-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: DKRBRCIJWLUXIM-PRWHUYHMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3883.33
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]ncc4c3)CC2)cc1F
InChIKey: DDXXZJLQCWTWNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1nc(N)nc(N)c1C#N
InChIKey: SYVKTZKGIMYEOD-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.93, ALogP 3.73, HBA 9, HBD 2, PSA 139.74, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)C
InChIKey: SFVRUVTYOGSOAR-GUOSAUPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 255.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 583.71, ALogP 1.97, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: OAYSMKZMGBISPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 550.67, ALogP 5.03, HBA 9, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccccc2F)CC1
InChIKey: HLNBLZFQMHUNAG-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.33, ALogP 3.22, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)NCCOCCOCCOCCO)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: KKCHOKMUUCUGKJ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JJ09
Assay: Inhibition of rat NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 10 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 949.16, ALogP 6.93, HBA 10, HBD 6, PSA 211.86, QED 0.03
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: HFWUDFIMMOFWOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.57, ALogP 4.71, HBA 6, HBD 1, PSA 67.59, QED 0.42
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TYWYEWIGVFGCNX-PTSJDXNDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2481.89
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCc4ccc(CNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: PXGLQUOVJRNPQL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 874.88, ALogP 5.01, HBA 10, HBD 5, PSA 193.12, QED 0.11
Compound (SMILES): COc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: XMVPNQMHPNXSPG-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 3564 nM (pChEMBL 5.449999809265137)
Descriptors: MW 611.53, ALogP 5.94, HBA 11, HBD 3, PSA 118.58, QED 0.21
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: QSPDOTGNALJETL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.44, ALogP 3.32, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): CC(C)c1c2cnnc(NCc3ccccc3)c2nn1C
InChIKey: BMECWJGCTQNYAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assessed as inhibition of forskolin/ NECA-stimulated cAMP accumulation by measuring NECA-mediated cAMP stimulation at 1 uM incubated with NECA for 30 mins by LANCE cAMP detection assay
Measurement: EC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 281.36, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)c1
InChIKey: YAPKUYHLYPKKJX-YZWHCQAXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 399.45, ALogP 3.9, HBA 4, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): Brc1ccc(-c2nc3ccc(Br)cn3n2)cc1
InChIKey: METAKUVFAGUKGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: XONYJYAZEWRESR-JGCGQSQUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 0.579 nM (pChEMBL 9.239999771118164)
Descriptors: MW 641.79, ALogP 5.95, HBA 6, HBD 1, PSA 105.25, QED 0.23
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: CRJSCQHFVZPKAE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.47, ALogP 2.81, HBA 6, HBD 2, PSA 101.36, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: GRYWVQWQBQZFIC-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)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.48, ALogP 3.83, HBA 5, HBD 3, PSA 92.35, QED 0.57
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(N4CCNCC4)cc3)CC2)nc1
InChIKey: WPPUBDVNNNQJAC-DUYHBEBVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Binding affinity to human CDK13 (694 to 1039 residues)/CyclinK (1 to 267 residues) expressed in baculovirus infected in Sf9 cells by Biolayer interferometry
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 509.66, ALogP 4.5, HBA 6, HBD 3, PSA 96.32, QED 0.43
Compound (SMILES): OC[C@@]1(c2ccc(O)cc2)NC[C@@H](O)[C@@H]1O
InChIKey: OWBLWUSUABOFPL-VWYCJHECSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 225.24, ALogP -1.1, HBA 5, HBD 5, PSA 92.95, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
InChIKey: VUUFVYAQEDDXIV-BGBFCPIGSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 840.08, ALogP 4.08, HBA 8, HBD 6, PSA 211.72, QED 0.12
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DFRWJNPTXOHWGQ-FFXRMZKPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His/SUMO tagged recombinant SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-MetGlu-EDANS as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 594.71, ALogP 2.42, HBA 7, HBD 4, PSA 151.93, QED 0.25
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-UEQSERJNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H](C)C2CC2)C(=O)C32CC2)cc1
InChIKey: JLLFLJDJZNJSTE-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.5, ALogP 2.31, HBA 6, HBD 2, PSA 104.29, QED 0.75
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N3)c2)cn1
InChIKey: YMJXPRAOJWHLBN-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.46, ALogP 2.11, HBA 7, HBD 3, PSA 134.13, QED 0.61
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCc3ccc(Nc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: FEKYAPNGIDSKCE-PIJZSZHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 849.89, ALogP 6.77, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(C3=NOC(c4ccccn4)C3)cc2)C1.[Na+]
InChIKey: RUIICPOWGSGSEE-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.38, ALogP 2.46, HBA 5, HBD 1, PSA 75.02, QED 0.91
Compound (SMILES): Cn1nc(C(=O)O)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: MNOKODMLZOKTKP-DQEYMECFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.56, ALogP 3.61, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)=NN1c1ccccn1
InChIKey: OVCSRIMAVKHLMF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.15, ALogP 3.53, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2cccc(Cl)c2)C[C@@H]1C
InChIKey: AKPZCBUPTIUHKZ-APPDUMDISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.84, ALogP 3.74, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): CC(C)NC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: HRRHOLKXQBVSHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.16, ALogP 2.2, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): COc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: LBHHYXZZVWUQOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 440.55, ALogP 4.5, HBA 5, HBD 2, PSA 84.41, QED 0.33
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](OC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: MDCSKKRHLAAXNA-ZSJDVFRYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to fibrinogen in human HEK293 cells
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1390.61
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)Cn1ccc(C(=O)O)n1
InChIKey: LNIFZOCKSHTJHV-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 in human venous blood assessed as receptor internalization measured for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 519.51, ALogP 3.34, HBA 8, HBD 2, PSA 120.24, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CNC(CO)CO
InChIKey: ZLTMYYQEAJDPSU-GBAJDQEWSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 521.62, ALogP -1.47, HBA 9, HBD 8, PSA 199.03, QED 0.13
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PHHQWWPLQKXGDH-WPTGWSDQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 2159.55
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIKey: SPUJYBVQBRVTFJ-UQMGHXSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse DOP stably expressed in CHO cell membrane
Measurement: Ki = 5690 nM (pChEMBL 5.25)
Descriptors: MW 565.67, ALogP 2.51, HBA 4, HBD 4, PSA 123.4, QED 0.29
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C5COC5)c4)c3n2)c1
InChIKey: LKNFLNRPIIXRTO-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 422.44, ALogP 3.78, HBA 7, HBD 0, PSA 60.48, QED 0.5
Compound (SMILES): CCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: RXVOJRINYVSUDX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 655.82, ALogP 6.34, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CTYCHVAQTAKLIC-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO cells measured by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1430.77
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCCC2)c(O)c1
InChIKey: NYNYMIQLQIMJRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 348.6
Compound (SMILES): Cc1nc2cc(NC(=O)CCOCCOCCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: HDFOPMODUYSQGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 874.88, ALogP 1.68, HBA 15, HBD 6, PSA 257.85, QED 0.03
Compound (SMILES): Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: MWXZKSDFCSPEBK-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.52, ALogP 2.5, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: YVHQRSUVQDQTHG-WMPCAXALSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 692.86, ALogP 3.94, HBA 6, HBD 5, PSA 169.29, QED 0.11
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: HYGMVCDNJVFZRF-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 502.61, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OZHKISBSNKTCLM-PUTFYWIISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 835.01, ALogP 2.77, HBA 9, HBD 7, PSA 212.42, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O
InChIKey: RTKNZKHVHKEAIK-OKFTZIRFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1079.31
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: NQRCWZMGKIMWEH-KMZKHPOUSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.43, ALogP 3.72, HBA 4, HBD 2, PSA 79.37, QED 0.74
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1
InChIKey: DTNUPRIIDHQKCY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 5.16, HBA 2, HBD 2, PSA 28.99, QED 0.62
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: JESXHWUBMBVYMW-MLPLAHBKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 901.09, ALogP 5.73, HBA 14, HBD 4, PSA 208.91, QED 0.08