lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCc1ccc(Cl)cc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: LJNBJMSYMHXKEQ-NLFFAJNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472, ALogP 5.39, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: MWHIZROIFKSVGA-OKIKLVOASA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 531.55, ALogP 6.41, HBA 4, HBD 1, PSA 57.61, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CCCC6)no5)CC4)ncnc23)c(F)c1
InChIKey: DRRMURIQJIPZNL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 527.65, ALogP 5.33, HBA 9, HBD 0, PSA 102.08, QED 0.34
Compound (SMILES): CC(C)c1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: UMVVRWABCGEOGN-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 286.56 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)NCc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1
InChIKey: PFYKONMZDWZUOH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.39, ALogP 3.83, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): CCN(CC)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PEIOIPBVOYHKPJ-IDTAVKCVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant CD73 expressed in Sf9 cells assessed as inhibition constant by malachite green based spectrophotometer assay
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 767.58, ALogP 1.89, HBA 13, HBD 6, PSA 247.12, QED 0.1
Compound (SMILES): COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n3c(n2)nc2ccccc23)cc1OC
InChIKey: LAQYDDFEWFZHKK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.44, ALogP 4.96, HBA 7, HBD 0, PSA 67.11, QED 0.41
Compound (SMILES): O=C(O)[C@H](C1CCCCC1)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: OTZIFXQORXMEDW-OCBOALCKSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 523.57, ALogP 6.75, HBA 4, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): COc1cc(O)c2c(=O)cc(/C=C/c3c(F)cccc3Cl)oc2c1[C@H]1CC[N+](C)([O-])C[C@H]1O
InChIKey: PTCBNWHEIGWJLO-ARZCRXSXSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) by ADP-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 475.9, ALogP 4.26, HBA 6, HBD 2, PSA 102.96, QED 0.43
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(-c4ccc(C)c(C)c4)cc4c3CCC(N3CCN(C)CC3)C4)cc2)n1
InChIKey: ZKARNEAHPRLFGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B (unknown origin) by 3H-cAMP scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 584.79, ALogP 5.07, HBA 7, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: FKBVQNBHUYHNNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.79, ALogP 3.52, HBA 6, HBD 1, PSA 130.96, QED 0.5
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4n[nH]cc4Nc4ncnc5[nH]ccc45)nc3c2)CC1
InChIKey: GQCIVIKXUQCBLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 414.48, ALogP 2.72, HBA 7, HBD 4, PSA 117.44, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3cccnc3)cc12
InChIKey: PDPBYCKIXQHERH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 370.41, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): NC1CCCN(C(=O)c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: WCSZZDAPZIOHLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.57 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.48, ALogP 3.3, HBA 6, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2ccc(Cl)cc21
InChIKey: FASHMTVGETZHHX-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.85, ALogP 3.71, HBA 3, HBD 1, PSA 28.4, QED 0.78
Compound (SMILES): CN(C)C(CNC(=O)NC1CCCC1)c1cccc(F)c1
InChIKey: AKZLAJPAQMYKHE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO-K1 cells co-expressed with Galphai by cAMP assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 293.39, ALogP 2.67, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: OWUJEBMZVOXRBH-KEBDBYFISA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS incubated for 5 mins by UV-spectrophotometry analysis
Measurement: IC50 = 26.39 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.42, ALogP 0.63, HBA 6, HBD 4, PSA 153.35, QED 0.34
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccc[nH]4)cc2)[C@@H]3C)n1
InChIKey: OGMWMUFWDKWDRP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 405.49, ALogP 3.32, HBA 7, HBD 1, PSA 92.59, QED 0.56
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN(CC(=O)N1C(=O)S/C(=C\c3ccc(OCc4ccccc4)cc3)C1=O)C2
InChIKey: ADDDIJIWQWCYSH-JJFYIABZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.61, ALogP 2.85, HBA 10, HBD 0, PSA 118.88, QED 0.42
Compound (SMILES): O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(C2NCCc3cc(O)c(O)cc32)cc1
InChIKey: TUBPMNKNZANWJC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 286.29, ALogP 2.24, HBA 5, HBD 3, PSA 95.63, QED 0.45
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ACEWMYWJBHGPDO-WEVVVXLNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 322.28, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: DHEWZNDOBOYRKX-XCVCLJGOSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 55.81 nM (pChEMBL 7.25)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c(-c3n[nH]cc3Nc3ncnc4[nH]ccc34)nc2c1
InChIKey: ILOSBTBTBIPIDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) preincubated for 20 mins followed by 33P-gamma-ATP measured after 120 mins by HotSpot assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 330.36, ALogP 3.28, HBA 5, HBD 4, PSA 110.96, QED 0.41
Compound (SMILES): N#Cc1ccc(-n2nc(C(=O)OCc3c(-c4ccccc4)no[n+]3[O-])nc2CCl)cc1
InChIKey: NZZJNZUGDOJCHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 by fluorometric assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.82, ALogP 2.52, HBA 9, HBD 0, PSA 133.77, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C5CC5)nc(-c5ccc(F)cc5)c4=O)nc3)c2cc1OC
InChIKey: UAYPSIUQJBKQAR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.55, ALogP 5.39, HBA 9, HBD 1, PSA 117.46, QED 0.27
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccc4c(c3)[C@@H]3C[C@H]4CCN3C(=O)OCc3ccccc3)C[C@@H]2C1
InChIKey: UTEOZTZUNPDBQS-DFIMXKNXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.63, ALogP 5.43, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2ncc3c(C)cccn23)n1
InChIKey: LLBIZBRJHBUATH-PKNBQFBNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 557.7, ALogP 3.91, HBA 10, HBD 2, PSA 103.16, QED 0.25
Compound (SMILES): O=C(Nc1cnccc1OCCCO)c1csc(-c2c(F)cccc2F)n1
InChIKey: FUNPIFXPDBLCSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.4, ALogP 3.5, HBA 6, HBD 2, PSA 84.34, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: JPHUEEWZXJETPQ-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.44, ALogP 5.5, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(Oc4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2o1
InChIKey: OOFXEBJOEOQGOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 578.99, ALogP 6.88, HBA 7, HBD 1, PSA 140.19, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)c1ccc(C(F)(F)F)cc1
InChIKey: KLJQZZXZCJQPKY-XBXARRHUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.24, ALogP 4.88, HBA 1, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): O=C(NCc1ccco1)C1Cc2c(F)cccc2CN1
InChIKey: AWTQFDUENULDGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of C-terminal truncated Trypanosoma cruzi Tulahuen Cruzain using Z-FR-AMC as substrate measured for 5 mins by fluorescence based analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.3, ALogP 1.75, HBA 3, HBD 2, PSA 54.27, QED 0.9
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2ccccc2F)s1
InChIKey: SIHKGMDOJYNLEL-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)SC1=S
InChIKey: DWDXPEMUEQRBRK-FUDBJYBQSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497.54, ALogP 6.36, HBA 4, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Cl)ccc4O)CC3=O)ccc21
InChIKey: URWZXIJRNZDZQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 4.59, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccc(O)cc3)s2)c1
InChIKey: PRNIPOGVHCWUIB-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.39, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)cc2)SC1=S
InChIKey: JWKVSIDOJRWUNT-IZILLXMLSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.99, ALogP 5.85, HBA 4, HBD 1, PSA 57.61, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(Br)c(C3(O)CCCCC3)[se][n+]2c1.[Cl-]
InChIKey: XVJMUAHVOXPQQP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.14
Compound (SMILES): CCCOc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: BCUBLOQKCIYVDG-LFYBBSHMSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 73.36 nM (pChEMBL 7.130000114440918)
Descriptors: MW 334.34, ALogP 5.39, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2sc(N)c(C(=O)NCC#N)c2C)c(C)c1
InChIKey: REZIRIWNBMIJQG-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.42, ALogP 2.76, HBA 5, HBD 3, PSA 108.01, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4c(C)cccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QTMWELDUWVKIFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1n[nH]c2ccc(OCc3c(Cl)cccc3Cl)cc12
InChIKey: IDCXCYYQCDJREL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.31, ALogP 6.24, HBA 3, HBD 2, PSA 67.01, QED 0.35
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2cccnc2)c1C
InChIKey: GQMFFSMUPYQVKF-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.33, ALogP 2.07, HBA 6, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): O=C(Nc1ccc(/C=C2\SC(=O)N(C(=O)CN3CCn4c(nnc4C(F)(F)F)C3)C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: RDZYFEVAERDXIL-IDUWFGFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-NA as substrate incubated for 30 mins by absorbance based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.52, ALogP 2.74, HBA 12, HBD 4, PSA 178.19, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc2c(-c3ccc(C(=O)O)cc3)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MJSDDOUMGAHLJG-XGRFJCJYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human his 6 tagged PPARgammaLBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1548.23
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ncc(S(=O)(=O)c5cccc(F)c5)cc34)cc2)CC1
InChIKey: AUVLOILCECJFFE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 494.55, ALogP 2.93, HBA 7, HBD 2, PSA 111.29, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(C)nccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FMLXGZSFXGIAIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3ccc(Cl)c(Cl)c3)s2)CC1
InChIKey: IKJIPPZWAOMGMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.35, ALogP 4.31, HBA 6, HBD 1, PSA 55.04, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(C)C2
InChIKey: NZCXHFAGQQNRLF-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 508.41, ALogP 6.14, HBA 5, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(N4CCC(c5nc(C6CC6)no5)CC4)ncnc23)cc1
InChIKey: OOZGFXBDOOLDBQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells preincubated for 5 hrs followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.6, ALogP 4.41, HBA 9, HBD 0, PSA 102.08, QED 0.41
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccncc1)NCC2
InChIKey: LOHRVYPGIPAFPZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.28, ALogP 1.73, HBA 4, HBD 3, PSA 65.38, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C6CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DQYXRMKNFVCKCU-MCAHOCMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c(F)c2)C3C)n1
InChIKey: MQTUUMZELODSDJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 188.57 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.4, ALogP 3.21, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: OEFWUILIMFIVSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(Cl)nc3)ccc2o1
InChIKey: ARFQZOFVNPMLCR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 518.98, ALogP 6.24, HBA 5, HBD 1, PSA 100.71, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCOC)CC2
InChIKey: CYPGDLJYLZRKPP-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 566.49, ALogP 6.2, HBA 6, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): O[C@H](CN1CCc2ccccc2C1)Cn1ccc2ccc(Br)cc21
InChIKey: BPWKYWAPZFHJMO-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.31, ALogP 3.82, HBA 3, HBD 1, PSA 28.4, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: LVWSRFJAMQNXCY-GJZUVCINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.59, ALogP 4.56, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc(OC(C)=O)c2cc3c(cc12)CCCC3(C)C
InChIKey: FQBUAKKMWOJJGX-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani DNA topoisomerase I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.39, ALogP 4.3, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(Cl)cc1)NCC2
InChIKey: VMMYPPVKUMDNDK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 275.74, ALogP 2.99, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): NC(=O)c1cccc2c(Br)c(C3(O)CCCCC3)[se][n+]12.[Cl-]
InChIKey: XKJIFGSGCOOXKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of N-terminal his8-tagged PKM2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.16
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CC4CCC(C3)N4CCCF)ccc12
InChIKey: OFSWDFDKUCDFDW-QOBJACCBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.6, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Br)ccc4O)CC3=O)ccc21
InChIKey: PBKCNGGENMDTBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): COc1ccc2c(ccn2C[C@H](O)CN2CCc3ccc(Br)cc3C2)c1
InChIKey: XDKBNMGMVMRHAS-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 415.33, ALogP 3.83, HBA 4, HBD 1, PSA 37.63, QED 0.69
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: MMQQLUARMBFVKE-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK2 (145 to 509 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.56, ALogP 4.13, HBA 7, HBD 0, PSA 56.29, QED 0.57
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](S(=O)(=O)F)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: PRXFJSQZZAGYAJ-SVFBPWRDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of N-terminal 6his tagged human VHL (1 to 213 residues) expressed in HEK293 cells using NanoBRET NanoGlo substrate by NanoBRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.67, ALogP 2.55, HBA 7, HBD 2, PSA 125.54, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CO)n1
InChIKey: QVFQHEZZLNVILP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 494.83 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.4, ALogP 1.43, HBA 8, HBD 1, PSA 97.03, QED 0.74
Compound (SMILES): CN(C)CCCOC1CN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)C1
InChIKey: AWEBWRLPGIXRKK-RLWLMLJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 449.6, ALogP 4.41, HBA 5, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)cc1
InChIKey: LAXHFVUZHMVYRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.25, ALogP 4.14, HBA 5, HBD 2, PSA 97.27, QED 0.48
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccnn4C)cc2)[C@@H]3C)n1
InChIKey: YEVCFKMRWMKZJR-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 5405.08 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.51, ALogP 3.33, HBA 8, HBD 0, PSA 81.73, QED 0.51
Compound (SMILES): CC1(N)CCN(c2nnc(Sc3cccc4cccnc34)s2)CC1
InChIKey: LRLVCYRYPCJMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length wild type recombinant human IRS-1 peptide activated SHP2 (1 to 525 residues) using DIPMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.51, ALogP 3.56, HBA 7, HBD 1, PSA 67.93, QED 0.77
Compound (SMILES): Cc1ccc2c(ccn2C[C@H](O)CN2CCc3ccccc3C2)c1
InChIKey: VQGOTBPIWHJPLH-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.44, ALogP 3.37, HBA 3, HBD 1, PSA 28.4, QED 0.8
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(-c2cccc(F)c2)s1
InChIKey: WIYXEEZQMXDNEO-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 4.51, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(Nc1cnccc1OCC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: VFAUVWGUAPCMRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 430.48, ALogP 4.11, HBA 6, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(Cl)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SNVQYGLZAMYVSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 521.03, ALogP 4.32, HBA 9, HBD 2, PSA 99.92, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccsc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KCCKGKVAPRIXAJ-DGYRSLSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 608.76, ALogP 5.89, HBA 7, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3CCN(C)C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XFPUYXXISBVDSD-XBUKFBSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.86, ALogP 6.83, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(OC[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BDLYHVCHZAARQH-RDJZCZTQSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCN(CC)CCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GVBLBRMSQHIFGO-KYIMJNNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to CM5 chip-immobilized recombinant ROR-gamma LBD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 570.9, ALogP 6.44, HBA 4, HBD 3, PSA 72.8, QED 0.29
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(CO)cc2)s1
InChIKey: OJIRGPAVVJBRTG-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at ERR-gamma (unknown origin) expressed in HEK293 cells co-transfected with luciferase reporter plasmid incubated for 24 hrs by one-glo luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 4.3, HBA 3, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BOOQIVKQOAEQTL-ZGELKJLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 340.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(Oc2ccc(NC(=O)c3cn(-c4ccc(F)c(Cl)c4)c4ncccc4c3=O)cc2F)ccn1
InChIKey: IHGSZTNAKJVXBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 675.09, ALogP 5.21, HBA 9, HBD 2, PSA 127.68, QED 0.19
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2ccccc2C)c1C
InChIKey: MMQKQGACCKDHFT-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Activation of Cisd2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by one-glo luciferase assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 304.37, ALogP 2.99, HBA 5, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CC(=O)c1cn(C[C@H](O)CN2CCc3ccccc3C2)c2ccccc12
InChIKey: BQBHAIPIXPQYTO-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.45, ALogP 3.26, HBA 4, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: UCBAHRRWMGFRGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 3.93, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): CCCCCCNc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc3oc(C(=O)O)cc3c2)cc1[N+](=O)[O-]
InChIKey: DFJVVNGWTJSZEA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 627.72, ALogP 8.09, HBA 7, HBD 2, PSA 142.99, QED 0.07
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: TYIUBVMXOWXQTD-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.56, ALogP 4.74, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: YCMWWIJDCYNKJQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under resting state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.9, ALogP 3.13, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): C[C@@H]1c2nnc(-c3cccc(C(C)(C)F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: JWFHCDMQSAQZHG-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 594.15 nM (pChEMBL 6.230000019073486)
Descriptors: MW 397.43, ALogP 3.9, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc(F)c(B(O)O)c1)C(=O)NCc1ccccc1
InChIKey: ZXKZQAWKAXBIOW-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using BAEE as substrate by colorimetric analysis
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 462.72
Compound (SMILES): Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: JNYAMKZSPXGRDL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of human recombinant 17beta-HSD10 expressed in bacterial expression system assessed as decrease in NADH using acetoacetyl-CoA as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.79, ALogP 3.88, HBA 5, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C(C)(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RETBREPSDNZBRS-HLZRNVTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 582.74, ALogP 5.56, HBA 6, HBD 1, PSA 77.1, QED 0.34
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)C3C)n1
InChIKey: NGYCJCKQJNBHTQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 cells membrane incubated for 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 139.49 nM (pChEMBL 6.860000133514404)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): O=C(Nc1cnccc1C(=O)N1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: UZTJYLXMGNKCCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.45, ALogP 2.78, HBA 6, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: HNSPNVFWLYYIEJ-UZNZLNSGSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometer analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.55, ALogP 6.22, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)c(F)c2)n1
InChIKey: PEZMGEDDNMIJGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.65, ALogP 4.23, HBA 8, HBD 1, PSA 114.69, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of wild type full length N-terminal his-tagged PIM1 (1 to 313 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): Cc1cc(N2Cc3ccccc3C2)nc2ccc(Cl)cc12
InChIKey: NMXUEXOFKJGGCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA analysis
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 294.79, ALogP 4.72, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(C)CN(c1ccc2oc(C(=O)O)cc2c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YJIJDJWOEWEBOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.53, ALogP 5.65, HBA 4, HBD 1, PSA 87.82, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)OCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QEQIGEQEESWWAX-DHQVXLGYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 671.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc2c(cc1O)C(c1ccc(Br)cc1)NCC2
InChIKey: YYFRRZDWNSMLOG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full-length LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 peptide as substrate incubated for 0.5 hrs by Amplex Red assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.19, ALogP 3.1, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: QNOUNQTVKKLGSL-OSPHWJPCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in HEK293 cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 512.48, ALogP 5.1, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C(O)c1cc2cc(N(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(Br)cc3)ccc2o1
InChIKey: FULWIHLSBZJHNB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged LYP catalytic domain (1 to 294 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using pNPP as substrate by absorbance based plate reader analysis
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 562.44, ALogP 6.96, HBA 4, HBD 1, PSA 87.82, QED 0.23
Compound (SMILES): CCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: FQMCGQQUGAXXBB-KHLPUUDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 970.86, ALogP 6.67, HBA 23, HBD 2, PSA 290.59, QED 0.04