lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YOSFZMCQPIHTKQ-PGRDOPGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 546.58, ALogP 1.88, HBA 8, HBD 3, PSA 176.02, QED 0.22
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
InChIKey: IJNUZTYJYYUXSD-YTEVSDLFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human pooled liver microsomes in presence of testosterone as substrate preincubated for 0 mins in presence of NADPH followed by addition of substrate by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 853.93, ALogP 5.44, HBA 10, HBD 3, PSA 182.33, QED 0.22
Compound (SMILES): CN1C(=O)COc2cc(Nc3cc4c(cc3F)ncn4CC3CC3)cnc21
InChIKey: QPFNICYWQZAOPO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.38, ALogP 3.08, HBA 6, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): CCC(C)Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: UIBUEMUHSNRYIB-DJNXLDHESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.55, ALogP 4.01, HBA 5, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1cc(C(=O)N2CCOCC2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: XHDGEFPCPZZDOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.85, ALogP 3.57, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): c1ccc(CCCCNC2Cc3ccccc3C2)cc1
InChIKey: LMIDDVCGMGMHLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 265.4, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(CN1c2ccccc2C2CCCCC21)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KFKFFTJTKHCXHI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.58, ALogP 6.45, HBA 4, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2cccc(Cl)c2)CCC1(O)c1ccccc1.Cl
InChIKey: XLQSBRVVFUIJEP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 387.91, ALogP 3.64, HBA 3, HBD 2, PSA 55.81, QED 0.84
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1
InChIKey: GFFOMZUPJKWVLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 514.61, ALogP 4.83, HBA 9, HBD 2, PSA 95.61, QED 0.33
Compound (SMILES): CN(Cc1c(-c2cc(F)cc(Cl)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: OYVXIXCBBNCTDY-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.97, ALogP 4.13, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c2c1
InChIKey: CURXSSAFCGLCFN-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 345.81, ALogP 3.58, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC(F)(F)F)c3)ccc12
InChIKey: YDELFOBSVAYVML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 466.42, ALogP 5.51, HBA 4, HBD 3, PSA 96.11, QED 0.33
Compound (SMILES): Cc1cc(N2C(=O)c3ccccc3C2=O)c(C)cc1NC(=O)c1occc1C
InChIKey: YKWJRPULGJFKTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 374.4, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: YBVNZHBGFAPTHG-WOVMCDHWSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.44, ALogP 5.21, HBA 4, HBD 1, PSA 64.35, QED 0.6
Compound (SMILES): Nc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: UUCCKGFVSHUDQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 377.45, ALogP 5.67, HBA 3, HBD 3, PSA 70.91, QED 0.28
Compound (SMILES): N#CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GFGVTCZTOKDNKE-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.48, ALogP 1.84, HBA 7, HBD 2, PSA 132.07, QED 0.47
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(I)c1O
InChIKey: ZURBOUZTAZWOLJ-GHXNOFRVSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 452.2, ALogP 3.19, HBA 6, HBD 1, PSA 82.06, QED 0.33
Compound (SMILES): CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1
InChIKey: YEABPXBNCMTIRY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in baculosomes preincubated for 20 mins followed by addition of CYP enzyme-specific substrate and NADP+ and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.39, ALogP 0.67, HBA 5, HBD 4, PSA 124.6, QED 0.56
Compound (SMILES): O=C(Cn1c(CCNCc2ccncc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LDIJDOKEQHBJGH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 425.54, ALogP 3.89, HBA 5, HBD 2, PSA 71.84, QED 0.42
Compound (SMILES): O=S(=O)(C1CCCCC1)n1ccc2ccc(-c3ccncc3)cc21
InChIKey: OINFODDUVCQIPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.45, ALogP 4.21, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CCCCCOC(=O)[C@@H]1C[C@H](NCc2ccc(OC)cc2)CN1Cc1ccccc1Cl
InChIKey: STNVYHOLXHHKAU-URXFXBBRSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]NPFF from human NPFFR1 expressed in CHO cell membranes incubated for 120 mins by scintillation/luminescence counting method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445, ALogP 4.81, HBA 5, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccccc1
InChIKey: KLAAIIPDIASOQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 79.12 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.02, ALogP 3.38, HBA 8, HBD 1, PSA 118.72, QED 0.39
Compound (SMILES): CC(C)C(SCc1cccc(C(F)(F)F)c1)C(N)=O
InChIKey: FICPESGQDXBADQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 291.34, ALogP 3.45, HBA 2, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): Cc1c2cnc3ccccc3c2cc2[nH]c3ccccc3c12
InChIKey: ILQHIFZADPDJBZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase 2 assessed as decrease in relaxation of supercoiled pBlue-Script KS(+) plasmid DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 19086 nM (pChEMBL 4.71999979019165)
Descriptors: MW 282.35, ALogP 5.33, HBA 1, HBD 1, PSA 28.68, QED 0.38
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cnn(C)c1
InChIKey: BCRKGTUDXOAFOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.33, ALogP 2.97, HBA 6, HBD 0, PSA 57.76, QED 0.58
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: LQADZIKNLVGYRS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 465.62, ALogP 3.87, HBA 6, HBD 3, PSA 100.35, QED 0.49
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C(C)C)c3ccccc34)cc2)cc1
InChIKey: DQWYVKIYWPYHFR-PMERELPUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 536.72, ALogP 6.61, HBA 4, HBD 1, PSA 53.01, QED 0.31
Compound (SMILES): O=C(CN1CCCCC1)Nc1c(Cl)ccc2c1-c1nccc3cccc(c13)C2=O
InChIKey: VWVFMMGFPUNSOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 405.89, ALogP 4.52, HBA 4, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CCCOc1ccccc1-c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIKey: ZUAADXSMJLYEGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 in human platelets incubated for 30 mins using cGMP as substrate by HPLC analysis relative to sildenafil
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.39, ALogP 3.56, HBA 5, HBD 1, PSA 72.8, QED 0.6
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(Cl)cc1
InChIKey: LHUUGTIADJVUDI-ZSOIEALJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.81, ALogP 4.07, HBA 4, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): C[C@@]1(Cn2cc(F)cn2)OC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: LPXSCARXKBLUJZ-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.27, ALogP 2.85, HBA 6, HBD 0, PSA 88.22, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIKey: GFPSYJINFZDBPU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis His6-tagged InHA expressed in Escherichia coli BL21 using trans-2-dodecenoyl-Coenzyme A as substrate
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 321.79, ALogP 3.73, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WWQYGUPGPQFXAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 455.36, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNn3ccnn3)ccc12
InChIKey: LVLMXNOGJSRPMR-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.44, ALogP 2.27, HBA 8, HBD 2, PSA 102.41, QED 0.43
Compound (SMILES): Cn1cc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c2ccccc21
InChIKey: SAYMPNXQYYDVBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of recombinant FLAG-tagged PKD1 (unknown origin) expressed in HEK293T cells using Syntide-2 as substrate measured after 15 mins by ADP-Glo assay
Measurement: IC50 = 3319 nM (pChEMBL 5.480000019073486)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): Cn1cnc2c(-c3ccc4c(c3)[C@](C)(CC3CC3)C(=O)N4)ncnc21
InChIKey: OEXQLSPJGFRUCV-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 333.4, ALogP 3.04, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCOC(=O)c1ccnc(-c2ccc(OCC)cc2)c1
InChIKey: KPLGHLBFCKVYMS-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.32, ALogP 3.32, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: UAAPJSFTTVMIRN-NQUVTRGKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.71, ALogP 6.52, HBA 9, HBD 1, PSA 61.58, QED 0.17
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(Br)cc2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: QWNHHFOJJBFFFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.52, ALogP 3.47, HBA 4, HBD 1, PSA 62.89, QED 0.49
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCOC5(CC4)CCN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)CC5)CC3)nc2)N1CC(C)(C)F
InChIKey: ZDKSTADPBFKRTK-VZGKAOHESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 846.06, ALogP 5.78, HBA 10, HBD 2, PSA 130.24, QED 0.21
Compound (SMILES): C[C@]1(c2cc(/C=C(\F)c3cnc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCOCC3)C[C@H]21
InChIKey: KSLJUUCKMWVFIH-AWTRGSECSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In Vitro Enzymatic BACE1 and BACE2 FRET (Fluorescence Resonance Energy Transfer) Assays: The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequently transfected into mammalian cell lines. These recombinant proteins were further purified using Ni-NTA affinity chromatography (Qiagen). The assay buffer used in these screens was 0.05M acetate, pH 4.5, 8% DMSO final, 100 uM genapol (which is a nonionic detergent, below its Critical Micelle Concentration). The Beta Secretase enzyme (0.02 nM for BACE1 and 0.64 nM for BACE2) is pre-incubated for one hour with inhibitors, typically in about 1 uL of DMSO according to a serial dilution, are added thereto. This assay is effectively started by the addition of FRET substrate (50 nM) and the combination is incubated for one hour. The FRET assay is terminated by addition of Tris buffer, which raises the pH to neutrality, and the fluorescence is determined. The FRET substrate is a peptide with commercially available fluorophore and quencher, on opposite sides of the BACE cleavage site. Proteolytic cleavage of the FRET substrate releases quenching of fluorescence (excitation 488 nm and emission 590 nm).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.54, ALogP 2.85, HBA 8, HBD 1, PSA 117.49, QED 0.69
Compound (SMILES): O=C(CCCCCN1CCCCC1)Nc1c(Cl)ccc2c1-c1nccc3cccc(c13)C2=O
InChIKey: WYESZOMYWKECAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.99, ALogP 6.08, HBA 4, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: UHNYDRUUZDFZPI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.56, ALogP 4.9, HBA 6, HBD 3, PSA 115.48, QED 0.33
Compound (SMILES): CC(C)(O)CCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NHIOUCSDAKKLBQ-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.51, ALogP 4.51, HBA 5, HBD 4, PSA 85.86, QED 0.45
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)cc(C3CC3)c2n1
InChIKey: DNNOVPCZBJZEGV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.45, ALogP 4.74, HBA 5, HBD 2, PSA 80.04, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)c1
InChIKey: MKBHXXTVFNVJJH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 411.53, ALogP 3.56, HBA 6, HBD 2, PSA 83.72, QED 0.67
Compound (SMILES): C[C@H]1CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-ZBEGNZNMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)(=O)CC)CC3=O)cc2n1
InChIKey: WLIGPLRORKGZBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 569.71, ALogP 2.42, HBA 10, HBD 0, PSA 113.76, QED 0.33
Compound (SMILES): O=c1ccc2ccc(Oc3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)cc4)nc4ccsc34)cc2[nH]1
InChIKey: FNFKWCVAYRNFCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human wild type EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate incubated for 20 mins by Mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.7, ALogP 6.52, HBA 8, HBD 2, PSA 86.38, QED 0.25
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc(N)cc1
InChIKey: ZTYGLJUQXAJIDH-NSBJYXQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 571.74, ALogP 2.65, HBA 7, HBD 3, PSA 131.19, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1SC[C@@H]1CC12CCN(S(N)(=O)=O)CC2
InChIKey: MRYWYKHZRCMSQO-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human AChR alpha7 expressed in HEK cells co-expressing RIC-3 at -60 mV holding potential treated for 58 sec followed by acetylcholine applied for 1 sec measured potentiation effect by automated patch clamp electrophysiological method
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 376.93, ALogP 2.75, HBA 4, HBD 1, PSA 72.63, QED 0.8
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCCCF)C[C@H]12
InChIKey: XTFAHNFBCMTXMV-RFXZSQAESA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 384.8, ALogP -0.18, HBA 8, HBD 4, PSA 139.18, QED 0.41
Compound (SMILES): CCO[C@H]1CC[C@H](Nc2cc3c(cn2)N(C)C(=O)c2ccccc2N3C)CC1
InChIKey: PAKQVNTYVFSSIE-WKILWMFISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 9990 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CO1
InChIKey: SVWUGFHUDAOTST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.53, ALogP 5.88, HBA 8, HBD 2, PSA 120.27, QED 0.28
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: JEDYSFDWUDWTJH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.45, ALogP 5.37, HBA 5, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): Nc1cccc(C(=O)/C=C2\Nc3ccccc3NC2=O)c1
InChIKey: NZYLDVWVFWCIRY-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.3, ALogP 2.4, HBA 4, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: LLJZLHLLLOLDEY-SPKJYZRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 623.7, ALogP 7.89, HBA 9, HBD 1, PSA 82.13, QED 0.11
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(NC(=O)[C@@H]4CCCNC4)cc3)nc12
InChIKey: UDPSCVKNVATZTE-MRXNPFEDSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 199.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.58, ALogP 5.05, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)/C=C/c1ccccc1
InChIKey: UPQWLZYRFJSAFO-MDZDMXLPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 291.31, ALogP 2.28, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): Cn1cc2c(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cccc2n1
InChIKey: VHALQCACZCLUBE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.89, ALogP 3.4, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1F)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: LTYFJRNHLBKAMG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.84, ALogP 4.97, HBA 3, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): O=C(CCl)N1CCc2c([nH]c3ccccc23)C1
InChIKey: FWBHHCPFZKGPPJ-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 248.71, ALogP 2.29, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CCC(=O)Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1
InChIKey: RIYNOXDQKNQIPN-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 444.56, ALogP 5.76, HBA 4, HBD 2, PSA 67.43, QED 0.36
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@H](F)C3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: KVQLQPXVLGRBHO-WKILWMFISA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.47, ALogP 4.57, HBA 6, HBD 1, PSA 63.17, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: DHSBNOHGAXYJSI-SWYXWEQBSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 527.67, ALogP 4.69, HBA 4, HBD 4, PSA 106.33, QED 0.29
Compound (SMILES): CCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: GHJYHQVUKYWAKG-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 231.29, ALogP 2.89, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)[C@H](C)O
InChIKey: ZYJYVQVDXIBHPT-WIZPFJGXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1711.01
Compound (SMILES): C#CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: ZIUWTOGVIGMFSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch assay
Measurement: IC50 > 22600 nM (pChEMBL 4.645999908447266)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 2, PSA 96.16, QED 0.7
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: GCXYUJQPRFLTRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 20.28 nM (pChEMBL 7.690000057220459)
Descriptors: MW 389.5, ALogP 4.47, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): c1cnc2cc(Nc3n[nH]c4cccnc34)ccc2c1
InChIKey: YPCKCXZBMUVWTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc(F)c1
InChIKey: KSLXFOOQISQSAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.44, ALogP 2.93, HBA 5, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): O=C(CCCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: NCLQKIGNYKOMFH-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 215.14 nM (pChEMBL 6.670000076293945)
Descriptors: MW 531.66, ALogP 5.34, HBA 6, HBD 2, PSA 79.26, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(=O)O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: ZFOZUOSYVNYMPT-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 442.46, ALogP 4.43, HBA 5, HBD 2, PSA 95.42, QED 0.73
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)ncc1C(F)(F)F
InChIKey: INSBBZOXHUDXOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 < 0.508 nM (pChEMBL 9.293999671936035)
Descriptors: MW 550.56, ALogP 4.29, HBA 10, HBD 2, PSA 108.92, QED 0.4
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCOCC2)CC1
InChIKey: VROXFQMYCROQED-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 399.41, ALogP 3.24, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIKey: ODNPTVIUVCTLMU-NJDAHSKKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 457.87, ALogP 4.04, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
InChIKey: DLVVFKMWFVZWDD-AQDCRGGLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 3.02, HBA 7, HBD 2, PSA 99.69, QED 0.48
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccccc3OC(F)(F)F)cc12)c1ccccc1
InChIKey: LQMYELURIWZQSU-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 398.39, ALogP 5.7, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CC(C)N1CC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
InChIKey: BOUZXNDXFZVJKT-IRWWKPKRSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.59, ALogP 5.93, HBA 3, HBD 2, PSA 43.7, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(NC(=O)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: YEXUSTHNGKJITI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 549.57, ALogP 6.11, HBA 6, HBD 2, PSA 98.78, QED 0.28
Compound (SMILES): CC(=O)N1CC[C@H](NC(=O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(=O)NC2(c3ncccn3)CC2)C1
InChIKey: JRPGBVWRZIOUHS-HKUYNNGSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 510.5, ALogP 2.18, HBA 7, HBD 2, PSA 130.32, QED 0.52
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccc(Br)cc2)c1O
InChIKey: XCAARLUWJKCTHG-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.23, ALogP 3.2, HBA 6, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CN(C)C(=O)c1sc2nc(N3CCC(S(C)(=O)=O)CC3)cc(C(F)(F)F)c2c1N
InChIKey: HHYGVXHXNNIDJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 4270.71 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.51, ALogP 2.61, HBA 7, HBD 1, PSA 96.6, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2C[C@H]3C[C@@H]2CN3c2cccnn2)s1
InChIKey: DLNFTRSEHUWEGO-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: GPCRScan assay: inhibition of 5-HT7A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 1.98, HBA 8, HBD 1, PSA 87.14, QED 0.71
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)s1
InChIKey: CYFBRQHYEQKYHH-MRXNPFEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: GPCRScan assay: inhibition of KOR
Measurement: Ki = 773.3 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VGRLXWFIXGZRMS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: UWOBQISTECYGOP-HKBQPEDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: One-hybrid LBD
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 570.48, ALogP 6.34, HBA 7, HBD 1, PSA 77.99, QED 0.24
Compound (SMILES): COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
InChIKey: QBIGUDRHHJTXKG-UUWRZZSWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: PPARalpha In-house nuclear receptor screen
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 581.12, ALogP 6.17, HBA 6, HBD 1, PSA 80.48, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: FNBUZGRPJLEIMO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Fluorescence Cross Correlation Spectroscopy (FCCS) human
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.98, ALogP 4.59, HBA 7, HBD 2, PSA 127.71, QED 0.33
Compound (SMILES): CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
InChIKey: VKYYOTCDIVOPRO-MRXNPFEDSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 3691.26 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.51, ALogP 3.57, HBA 5, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
InChIKey: DVIVLYHDLNAXAT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1502.8 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.48, ALogP 5.56, HBA 5, HBD 2, PSA 98.9, QED 0.41
Compound (SMILES): COc1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)ccnc12
InChIKey: MMSNEMMBFRAGPO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Lactate efflux inhibition assay (MDA-MB-231)
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.55, ALogP 3.6, HBA 7, HBD 2, PSA 121.72, QED 0.38