lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)c1
InChIKey: NRSNOIKPAFOCRX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.49, ALogP 3.16, HBA 8, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(C)c2)CC1
InChIKey: SWQOBZQTIKRHNX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.49, ALogP 3.46, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1
InChIKey: DBMPNCBTGSGUJB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.45, ALogP 3.29, HBA 7, HBD 0, PSA 59.31, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C#N)cc2)CC1
InChIKey: ONEQVTDJEHHOEX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.47, ALogP 3.02, HBA 8, HBD 0, PSA 83.1, QED 0.51
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cc1
InChIKey: HXRCCVXGXJOFHE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.49, ALogP 3.16, HBA 8, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)cc(F)c2)CC1
InChIKey: OKRVHKNCIFLKMU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.44, ALogP 3.43, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cc(F)ccc2OC)CC1
InChIKey: SPRLNKQKOJIGIN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.48, ALogP 3.3, HBA 8, HBD 0, PSA 68.54, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3C(C)c2ccccc2)CC1
InChIKey: YXCLYEYNTSZAEF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.51, ALogP 3.77, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccn2)CC1
InChIKey: GYBUADPJPWFDQT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccnc2)CC1
InChIKey: NJRPVPREOSVFPG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccncc2)CC1
InChIKey: ZNYRBISOQWRKBE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.45, ALogP 2.55, HBA 8, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): Cc1c(F)cccc1[C@H]1COC(N)=N1
InChIKey: IOHOUWIYOVWGHV-SECBINFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)c(N3CCOCC3)c2)cc1
InChIKey: HVQAVRGTDVWKEI-KZDWWKKTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 486.57, ALogP 4.34, HBA 6, HBD 3, PSA 105.92, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2NC(=O)OCc2ccccc2)CC1.Cl.Cl
InChIKey: PXIGWLFKDTVIQC-PEAFHPNTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.62, ALogP 4.25, HBA 6, HBD 3, PSA 99.93, QED 0.45
Compound (SMILES): Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCCCC3)c(NC(=O)OCc3ccccc3)c2)cc1
InChIKey: FYQMFGITROVBSR-CLSOAGJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 484.6, ALogP 5.49, HBA 5, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@H]4C[C@@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-AAYDIPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N1)C(N)=O
InChIKey: ANBJLSODZNSLHK-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant His6 tagged human SIRT3 using 0.105 mM H2N-HK-[N(epsilon)-acetyl-lysine]-LM-COOH as substrate measured after 10 mins HPLC analysis in presence of 3.5 mM beta-NAD+
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 899.24, ALogP 0.83, HBA 11, HBD 10, PSA 284.84, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O
InChIKey: GVDVRWSREIPDDL-MPWRRKJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1859.97
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2cnn3C2CCCC2)CC1
InChIKey: WEDVUYSNJHNVQD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in GLUT1 knock-out DLD1 cells assessed as ATP production co-incubated with 300 mM glucose for 16 hrs by CellTiter-Glo assay in presence of oxidative phosphorylation inhibitor rotenone
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.48, ALogP 3.28, HBA 7, HBD 0, PSA 59.31, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIKey: WCJDWNUHDMSTQS-QEHHYHKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1108.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1c1ccccc1
InChIKey: JHGJAAPNOIHGDJ-XGUPMAOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1053.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LYMSQSXUWSVHEJ-AQSQZJRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1067.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(N)=O
InChIKey: DSMPYVZTHHPQKD-HXVUFMGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 0.187 nM (pChEMBL 9.729999542236328)
Descriptors: MW 653.83, ALogP -0.16, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: VTWPYQOXXLXWJD-OXSQTJFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1081.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3c3ccccc3)CC2)C1=O
InChIKey: IYYPPYLIGSSILC-RQCIJDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1063.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O
InChIKey: YCXVWJZSWBPGRO-UFRKFLGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1008.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)C1=O
InChIKey: MCUGZTRVJVPHRW-CRDWDMSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1022.11
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2
InChIKey: BDZJIXFHXRVQQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 476.58, ALogP 3.41, HBA 7, HBD 0, PSA 69.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCO4)CC3)nc1-2
InChIKey: UBONXKDRGHQECY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 440.54, ALogP 2.51, HBA 7, HBD 0, PSA 69.06, QED 0.71
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C4CCCCC4)CC3)nc1-2
InChIKey: XZWHYCOUQRVXMF-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 452.6, ALogP 3.91, HBA 6, HBD 0, PSA 59.83, QED 0.69
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)C(C)(C)C)CC3)nc1-2
InChIKey: PUTMHKMKVABQQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in HEK293 cells assessed as inhibition of LPI mediated receptor activation by measuring LPI EC50 after 5 mins by xCELLigence assay (Rvb = 1.6 to 4.1 nM)
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 3.38, HBA 6, HBD 0, PSA 59.83, QED 0.75
Compound (SMILES): CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: GXMFPDCIAWSZFR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 expressed in Baculovirus expression system
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 5, PSA 134.06, QED 0.18
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant MTH1 (unknown origin) assessed as hydrolysis of 8-oxodGTP to 8-oxodGMP and pyrophosphate by PPiLight assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.14, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): O=C(O)CSc1nnc(NC(=S)Nc2cccc(C(F)(F)F)c2)s1
InChIKey: LUNMJIBTIDLVBX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as a substrate incubated for 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.43, ALogP 3.54, HBA 6, HBD 3, PSA 87.14, QED 0.52
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccc(Cl)cc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UHACKXYFRVCZBN-PJVGDJALSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 631.73, ALogP 9.17, HBA 4, HBD 2, PSA 66.76, QED 0.26
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C
InChIKey: KTBAIBUBSGVINZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Competitive binding affinity to PPARgamma (unknown origin) by TR-FRET assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.54, ALogP 5.9, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
InChIKey: DMABOFGJAMBSJE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.4, ALogP 2.51, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccccn3)c3ccccc23)cc1
InChIKey: BYSUPEAEGZRXIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccnc(N)c3)c3ccccc23)cc1
InChIKey: DSBZQMQVJJPSIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1
InChIKey: CTLVZTMBHKZFIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.66, ALogP 6.87, HBA 6, HBD 3, PSA 107.09, QED 0.21
Compound (SMILES): CC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: PNRBQMZDBPEICZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): CC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: IEIWIPIQYLVOCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.7, ALogP 7.25, HBA 6, HBD 3, PSA 110.17, QED 0.18
Compound (SMILES): COCC(=O)Nc1cnccc1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: OSYGDWRURYLVIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: JXPFBRYPSJLQII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 606.73, ALogP 6.88, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): CNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LSTJDRAIGHTXFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 576.7, ALogP 6.65, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GGBRDAUMUXSKBB-RAFPFBLHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 625.67, ALogP 7.78, HBA 5, HBD 1, PSA 89.9, QED 0.19
Compound (SMILES): C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: NVIYQRQPFVMUJF-IOSPBWAASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 593.85, ALogP 7.01, HBA 5, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): COCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LYCKQJNDNWHGJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 620.75, ALogP 6.67, HBA 7, HBD 3, PSA 119.4, QED 0.14
Compound (SMILES): CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: PPJBCBIGKHEBIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.68, ALogP 6.51, HBA 7, HBD 3, PSA 115.1, QED 0.2
Compound (SMILES): COCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: RIXGUEXIIVCQKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 606.73, ALogP 6.63, HBA 7, HBD 3, PSA 119.4, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(C(=O)NCCN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: HNTBYCLQOJUQFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 661.81, ALogP 6.31, HBA 8, HBD 3, PSA 122.64, QED 0.16
Compound (SMILES): COC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ZNGVEWWGDVLDRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.7, ALogP 7.47, HBA 7, HBD 3, PSA 119.4, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: OIUJKHYYCHMFEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.73, ALogP 6.62, HBA 7, HBD 3, PSA 127.24, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: VOIHJDKJPGOZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.67, ALogP 7.21, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ATSRNUWJDQUCNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.72, ALogP 7.04, HBA 6, HBD 4, PSA 122.2, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)c4ccccc4)c3)c3ccccc23)cc1
InChIKey: PUZWFWCIQOMSPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 624.75, ALogP 8.5, HBA 6, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1
InChIKey: BDGXAHBOBRAVIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 638.77, ALogP 8.43, HBA 6, HBD 3, PSA 110.17, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN(C)C)c3)c3ccccc23)cc1
InChIKey: OBALKFHHXFROHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 605.74, ALogP 6.75, HBA 7, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: UBWALTPIDHCQBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 647.78, ALogP 6.52, HBA 8, HBD 3, PSA 122.64, QED 0.17
Compound (SMILES): CSCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IXWAAWQRRFJLQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.77, ALogP 7.55, HBA 7, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: ITENSOATZCMKDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.77, ALogP 6.23, HBA 8, HBD 3, PSA 144.31, QED 0.17
Compound (SMILES): COCC(=O)N(C)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: AHJFDPDQMITANM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 606.73, ALogP 6.86, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): COCC(=O)Nc1cc(C(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IZVDYFCDVQANSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 606.73, ALogP 7.4, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(C(C)(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: YZAIOKABHNJXSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 620.75, ALogP 7.57, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 362.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1
InChIKey: DETOMBLLEOZTMZ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of FITC-MBM1 from full length human menin measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 564.64, ALogP 5.78, HBA 8, HBD 2, PSA 98.45, QED 0.26
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccc(F)cc21
InChIKey: QHSJVMXTEFKMQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards human CB2 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 426.53, ALogP 4.74, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): C[C@H]1CC[C@H](N)CC1
InChIKey: KSMVBYPXNKCPAJ-LJGSYFOKSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Sus scrofa
UniProt: Q6QA75
Assay: Inhibition of porcine spermidine synthase assessed as production of labeled 5'-methylthioadenosine using putrescine as substrate by enzymatic assay in presence of 10 uM decarboxylated AdoMet
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 113.2, ALogP 1.52, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]Endothelin-1 from human recombinant Endothelin-1 receptor expressed in CHO cells
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 2491.95
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: AKXGWGRZWVHTLW-GLKLCERHSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 68865.23 nM (pChEMBL 4.159999847412109)
Descriptors: MW 363.5, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CNCC[C@@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-IYYRTMFSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 83560.3 nM (pChEMBL 4.079999923706055)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1-c1ccccc1
InChIKey: NFKWYEPWXOKOAJ-DPZDJSCESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 35974.93 nM (pChEMBL 4.440000057220459)
Descriptors: MW 363.5, ALogP 5.24, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC/C=C/c1ccccc1Cc1ccccc1
InChIKey: RHIVSMCGABWAAF-UOYQURNBSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 45603.69 nM (pChEMBL 4.340000152587891)
Descriptors: MW 377.53, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1
InChIKey: IUNMCWAQRZVEND-GGAORHGYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 62517.27 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.49, ALogP 4.11, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)C(C)(C)NC(=O)[C@H](C)NC1=O)C(C)C)[C@@H](C)O
InChIKey: URAOTUAUNTXFLY-KZWIZSPCSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47866
Assay: Antagonist activity at CRF-R2 beta in rat A7r5 cells assessed as inhibition of rat Ucn1 induced cAMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 3882.58
Compound (SMILES): O=C(NC1CCOCC1)c1csc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: QZNGFWQWWSECMG-HUUCEWRRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: MAO-A Inhibitory Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula. inhibitory rate (%)=(1−(test compound count−blank) (control−blank))×100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.46, ALogP 2.51, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
InChIKey: VNXLMJGQXWEBFC-NWDGAFQWSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Inhibitory Assay: A test compound dissolved in DMSO was added by to a reaction solution (50 mM Tris-HCl (pH 8.0), 0.1% BSA, 1 mM DTT) containing LSD1 enzyme, and the mixture was reacted at room temperature for 60 min. Biotin-histone H3 mono methylated K4 peptide solution (NH2-ART(me-K)QTARKSTGGKAPRKQLAGGK(Biotin)-CONH2) was added to start the reaction. After reaction at room temperature for 5 min, 2-PCPA solution was added to terminate the reaction. A detection solution (800 mM potassium fluoride, 0.1% BSA) containing europium-labeled anti-histone H3 antibody (Wako Pure Chemical Industries, Ltd.) and Streptavidin-XL665 (Cisbio) was further added, and the mixture was left standing for 60 min. A time-resolved fluorescence (excitation 320 nm, emission 615 nm, 665 nm) was measured by Envision (PerkinElmer). The LSD1 inhibitory rate (%) of the test compound was calculated by the following formula. inhibitory rate (%)=(1−(test compound count−blank) (control−blank))×100The count of the LSD1 enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and LSD1 enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NC1CCC1
InChIKey: FNFVTNNWNCYKMO-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory Activity Assay: The MAO-B inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK. A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol, 10% DMSO) containing MAO-B enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) (50 uL) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-B inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-B enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-B enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.46, ALogP 3.04, HBA 5, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: FZEMCLIWPIMPQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GST-tagged RORgamma ligand binding domain (253 to 518 residues) expressed in sf9 cells using biotin-EEPSLLKKLLLAPA by FRET assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.56, ALogP 5.06, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of human RARalpha
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: WHZIOQODOSOYPX-DGIIRHPGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of recombinant human adenosine receptor A1 expressed in CHO cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.47, ALogP 4.48, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 417.52, ALogP 3.94, HBA 7, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2[nH]nc(Cc3ccc4c(cnn4C)c3)c2c1
InChIKey: ZKGWDQMQMQRGLJ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to CDK19/Cyclin C (unknown origin) by reporter displacement assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 319.37, ALogP 2.4, HBA 4, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1
InChIKey: MUKGYZFIZLFCGL-LJQANCHMSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to CDK19/Cyclin C (unknown origin) by reporter displacement assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.47, ALogP 2.76, HBA 5, HBD 2, PSA 87.04, QED 0.55