lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: JDTJCJFAEBSGOB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR (unknown origin)
Measurement: IC50 > 37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 533.17, ALogP 6.75, HBA 6, HBD 2, PSA 84.95, QED 0.28
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3cccc(C(=O)NCc4ccccn4)c3)cc2c(=O)[nH]1
InChIKey: PCMQZZYOBBXXFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): [O-][S@+](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIKey: VUCCVUMORSZKOG-HTAPYJJXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 347.89, ALogP 4.83, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OXQTXJIDMWRZLX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 414.85, ALogP 3.89, HBA 5, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccnc(OC)c4)ccc3s1)CCNC2
InChIKey: DUEYCQNPVRZMJA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 523.68, ALogP 4.31, HBA 9, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): Cc1cc(-c2cc(C(=O)NC3CCC(CO)CC3)c3c(C)noc3n2)c(C)o1
InChIKey: APZMMIZWTKMDDI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 24910 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.45, ALogP 3.69, HBA 6, HBD 2, PSA 101.39, QED 0.71
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ncn(C(C)c4cc5cccnc5cc4F)c3n2)cc1F
InChIKey: XNTUIZSKEFZEDR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.43, ALogP 4.72, HBA 7, HBD 0, PSA 82.79, QED 0.37
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2cncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BYDUBNSBVQUHPZ-UKILVPOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 581.66, ALogP 2.17, HBA 10, HBD 2, PSA 173.45, QED 0.18
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc3c(c2)CCN3c2nccc(C3CC3)n2)C1
InChIKey: UUUIGNXIXREHHC-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 2.33, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SC[C@@H]1C1CCOCC1
InChIKey: PZCOYONDHXLHIX-OPAMFIHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 477.54, ALogP 3.49, HBA 8, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: WAFVXFIYLRQEBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 596.73, ALogP 6.76, HBA 4, HBD 3, PSA 104.53, QED 0.15
Compound (SMILES): CCN(c1ccc(-c2c(C)oc(C)c2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C1CCCCC1
InChIKey: NPOUHBAKBLBYQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 489.62, ALogP 7.37, HBA 4, HBD 3, PSA 94.81, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CC3(CN(CC(F)F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MQVHEMXMIVVNPX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.39, ALogP 0.54, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): CN(C)Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: ROSMNKSHLOCPPZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 59370 nM (pChEMBL 4.230000019073486)
Descriptors: MW 273.36, ALogP 3.37, HBA 4, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)cc1
InChIKey: HLGVBUMXLSDTEW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cnc(N)nc32)cc1
InChIKey: DZQKJNGFRHUXEN-UKILVPOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 581.7, ALogP 1.85, HBA 10, HBD 3, PSA 165.56, QED 0.21
Compound (SMILES): CC(C)(O)C#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: BAOKFBOYECPWHF-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 395.29, ALogP 2.49, HBA 5, HBD 3, PSA 93.17, QED 0.68
Compound (SMILES): O=C(C1CCN(c2cnccc2-n2cc(C3CC3)cn2)CC1)N1CC(F)C1
InChIKey: AUMGLHCTJKFFBR-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.44, ALogP 2.54, HBA 5, HBD 0, PSA 54.26, QED 0.83
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1cccc(C(=O)NO)c1
InChIKey: YFZMMNNHVHEXNN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CS(=O)(=O)c1nccc(-n2cnnn2)n1
InChIKey: TWOJIRCYAGVSBO-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of Pseudomonas aeruginosa PqsR
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 226.22, ALogP -1.14, HBA 8, HBD 0, PSA 103.52, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)c3ccccc3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: HBBLHYDKBZWMMM-MKJFQXDLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.64, ALogP 6.54, HBA 3, HBD 1, PSA 59.22, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: GMZLHKSEGJIFAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Cl.NCc1cc(Oc2cccc3c2CCC(=O)N3CCO)ncn1
InChIKey: ITVBTHIVWVHMHQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 314.35, ALogP 1, HBA 6, HBD 2, PSA 101.57, QED 0.85
Compound (SMILES): O=C(CCCCCCc1cccnc1)N1CCCC1
InChIKey: KSLCJAODXAJLBZ-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.38, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: GCWDIQDHALXALA-RTBURBONSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cl
InChIKey: QGTRPZQPBFUHDP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.7, ALogP 2.23, HBA 4, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC(C(O)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VKHDUEPMTXIRLG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.41, ALogP 1.53, HBA 6, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): CCC(O)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: PCLPUMSFIGAPDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.86, ALogP 5.77, HBA 3, HBD 1, PSA 37.53, QED 0.5
Compound (SMILES): CC(O)(C#Cc1cc(-n2ccc3cnc(N)nc32)ccc1F)c1nccs1
InChIKey: GHPIPXMXHWEUOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 379.42, ALogP 2.86, HBA 7, HBD 2, PSA 89.85, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc2oc(CN)nc2c1
InChIKey: SIHHRUINFFFVPO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 204.27, ALogP 2.58, HBA 3, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCC3CCC(=O)N3)c2)nc(C(F)(F)F)c1
InChIKey: YEHNOHITAPAZIM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 408.38, ALogP 2.36, HBA 5, HBD 3, PSA 106.34, QED 0.68
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCCc1ccccc1
InChIKey: GHNNGIVFHRQWEI-DTQAZKPQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.47, ALogP 5.22, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: KCWJROIGSAMCNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.59, ALogP 6.85, HBA 5, HBD 0, PSA 51.91, QED 0.2
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: SXEARXGUIYUIFF-BBQAJUCSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.57, ALogP 4.84, HBA 8, HBD 2, PSA 125.72, QED 0.33
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H]8C[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-FPDDLLIVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1
InChIKey: YHUKWWWCNSTFHL-RIYZIHGNSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) by selectscreen kinase assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 383.43, ALogP 1.17, HBA 7, HBD 3, PSA 107.19, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
InChIKey: AEOSDPHCSPJLGL-SANMLTNESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 457.48, ALogP 6.33, HBA 3, HBD 1, PSA 54.46, QED 0.39
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)c(Cl)c4)c(=O)nc-3n(-c3cccc(O)c3)c2c1
InChIKey: BTXFBFIKCLGHRI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.29, ALogP 4.53, HBA 7, HBD 1, PSA 100.91, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIKey: KJNCUQLBZWQOKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.28, ALogP 4.35, HBA 4, HBD 4, PSA 115.98, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: BXDFQQDPFAUOGS-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.57, ALogP 3.22, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): Cc1c(C(C)n2cnc3ncc(-c4cnn(CCO)c4)nc32)ccc2ncccc12
InChIKey: INZRTZKUXIIXQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.46, ALogP 3.15, HBA 8, HBD 1, PSA 94.54, QED 0.49
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3C3CCCCC3)cc2)cc1CC(=O)O
InChIKey: DCYYUFVXDNUMPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.67, ALogP 7.43, HBA 6, HBD 1, PSA 86.35, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: NUQDAWHYGSUYSG-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 545.38, ALogP 6.74, HBA 4, HBD 4, PSA 124.18, QED 0.19
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccccc4OC(F)(F)F)CC3)c2cc1OC
InChIKey: GJNNZYKHXNYMRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.44, ALogP 4.57, HBA 6, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): CC(C)COc1ncc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl
InChIKey: GGGNZWFRACLHHE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 462.96, ALogP 3.55, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2ncccn2)c1
InChIKey: LHFUEOZQAMVTLR-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 483.96, ALogP 5.01, HBA 7, HBD 2, PSA 96.87, QED 0.38
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1C(N)=O
InChIKey: YXYNMHMVPRQKBT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 324.34, ALogP 1.81, HBA 6, HBD 2, PSA 119.67, QED 0.74
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: SHNOGRNWVUNUKY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.47, ALogP 2.97, HBA 5, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): COCCSc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: FMYIVIQKKBMEAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.58, ALogP 2.24, HBA 9, HBD 1, PSA 137.75, QED 0.32
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(Cl)c(F)c1
InChIKey: GEAUCNNPRRTTJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.74, ALogP 0.93, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(C)(=O)=O)ccc4n3CCOC)ccc21
InChIKey: HRSMOUCMHORLOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.59, ALogP 4.17, HBA 7, HBD 1, PSA 95.22, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c(C(N)=O)s3)c2)cc1
InChIKey: VWAFRPRINKYKJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.71, ALogP 5.67, HBA 7, HBD 3, PSA 126.65, QED 0.26
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3cccnc3)cc2C1
InChIKey: OFIGKYAGTWBUNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: SHOMNNHRTLLPNW-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 498.39, ALogP 3.63, HBA 7, HBD 1, PSA 107.36, QED 0.52
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCC3CC3)nc2n1
InChIKey: JQLGIBXVCZKUNJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.56, ALogP 3.43, HBA 8, HBD 1, PSA 61.59, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCC(F)(c3ccc(Cl)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IJMOIHOKEVCORV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.89, ALogP 3.27, HBA 6, HBD 1, PSA 88.29, QED 0.51
Compound (SMILES): Cc1ccc2nc(C(O)(c3ccccc3)c3ccn(C)c(=O)c3)n(C)c2c1
InChIKey: YXXBQDLUOBLXDR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 2.86, HBA 5, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): CCSc1cccc(-c2ccc(C(N)=O)s2)c1
InChIKey: TYROLWYYLFWJEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 263.39, ALogP 3.63, HBA 3, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): O=C(c1nn(-c2ccccc2)c2c1CC(NCc1ccc(F)cc1)CC2)N1CCCCC1
InChIKey: NABHASRRFFIFHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.54, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): O=C(CO)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: WUSBTNKIFHKIMX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.52, ALogP 4.5, HBA 6, HBD 3, PSA 112.38, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(CC)C(=O)C21
InChIKey: JJIRPDIZJVWLJK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.37, ALogP 2.81, HBA 6, HBD 0, PSA 85.27, QED 0.54
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: GWBXKJNOYLYZOV-RUGVFTPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 814.93, ALogP 6.55, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(-c3ccccn3)cccc12
InChIKey: SNNXIUXVGTWBOG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.49, ALogP 6.07, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): O=C(NCc1ncccc1F)c1ncn(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: NLDGHAFVLSDUJW-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.44, ALogP 1.45, HBA 7, HBD 3, PSA 113.41, QED 0.36
Compound (SMILES): Cc1cc(OC2CCOCC2)cc(C(=O)Nc2ccccn2)n1
InChIKey: IPXNGCJWUUICGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 313.36, ALogP 2.6, HBA 5, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JHDOOXUQWFRRAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.3, ALogP 5.63, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): CNc1cc(NC2CCCCC2)nc(N)n1
InChIKey: FMZHTSCRFOGVTN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 221.31, ALogP 1.85, HBA 5, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CNC4)c4ncnc(N)c34)ccc2c1
InChIKey: JGBKZDBBHGWUNI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 374.45, ALogP 2.85, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): Cl.Cl.O=C(CN1CCCC1CO)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: QEVNFNUHKCVNTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 387.52, ALogP 2.48, HBA 5, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): CN(C(=O)C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)C1CC1
InChIKey: KWVNBARHUWFOOX-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 354.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COC(=O)c1sc2nc(C)c(NS(C)(=O)=O)cc2c1N
InChIKey: ZKYXKPVBVJWIDV-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.38, ALogP 1.35, HBA 7, HBD 2, PSA 111.38, QED 0.83
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)cc(=O)[nH]1
InChIKey: BRZYPCSAIGONGK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2C#N)c1
InChIKey: WWKMFIGDHGSHGC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.56, ALogP 4.37, HBA 8, HBD 2, PSA 102.75, QED 0.45
Compound (SMILES): NC(=O)c1cc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: PPVAZAMIMVPRFA-PCJYUCIDSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 510.51, ALogP -1.23, HBA 12, HBD 6, PSA 238.61, QED 0.2
Compound (SMILES): COc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIKey: NAFVZAHTINSTNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.52, ALogP 5.32, HBA 6, HBD 1, PSA 85.95, QED 0.43
Compound (SMILES): CCc1ccccc1Nc1ncc(-c2sc(C)nc2C)o1
InChIKey: MJBXGURCPHCZFS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 299.4, ALogP 4.72, HBA 5, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): N#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1
InChIKey: VTAHZIGIHABBAU-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.31, ALogP 1.44, HBA 5, HBD 1, PSA 69.26, QED 0.9
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc[nH]2)n1
InChIKey: WWCCGKKTOBFZIJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.47, ALogP 3.68, HBA 7, HBD 1, PSA 78.25, QED 0.33
Compound (SMILES): Cn1cccc(C(=O)Nc2cnc(Cl)cc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: WXBSTDUYOMFSDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.9, ALogP 4.01, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SPDSCGWKLAVMIH-KKMVFALZSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21 (DE3) interaction with N-biotinylated YAP (60 to 100 residues) incubated for 2 hrs by by TR-FRET assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1918.71
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc(CN(C)C)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: QPYIPWZIVGZAGL-BXKMTCNYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.56, ALogP 4.72, HBA 6, HBD 2, PSA 82.62, QED 0.71
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCCc1ccc(F)cc1
InChIKey: PMXCWVSOYHVFTP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.28, ALogP 1.77, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): CCN1CCc2c(sc(NC(C)=O)c2-c2nc3ccccc3s2)C1
InChIKey: OOLMJPFYFPXOCB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 357.5, ALogP 4.36, HBA 5, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCC(C)C)C2)C(=O)O)c(C)c1
InChIKey: IMTRJSSHLPRQPW-VXNXHJTFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 619.74, ALogP 2.22, HBA 9, HBD 4, PSA 176.26, QED 0.25
Compound (SMILES): O=S1(=O)CC(c2cccc(F)c2)c2c(C3CC3)nn(-c3ccccc3F)c2O1
InChIKey: KUKOXQJBXQDWQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.42, ALogP 3.88, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): COCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(C(F)(F)F)ccc3n2C)cc1
InChIKey: TVTWMHUKFNYTIJ-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.53, ALogP 3.65, HBA 7, HBD 1, PSA 103.7, QED 0.34
Compound (SMILES): N#CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)C1
InChIKey: PKXOQIGWZSOFLZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.16, ALogP 2.67, HBA 3, HBD 2, PSA 68.16, QED 0.82
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)C2CCCCC2)s1
InChIKey: YMYDDSCFAHJCDF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.38, ALogP 1.71, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): Cc1nc2ccc(F)c(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
InChIKey: YIZTXYBSHMFWTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.43, ALogP 3.57, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CCCc1nc2c(Br)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GPNRXOVUEHGBHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma transfected in COS7 cells co-transfected with pGAL5-TK-pGL3 and pRennilla-CMV incubated for 39 hrs by dual luciferase reporter assay
Measurement: EC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.35, ALogP 6.16, HBA 3, HBD 1, PSA 55.12, QED 0.38