lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(-c4cnc(N)cc4C(F)(F)F)cc(N4CCOCC4)n3)cc2)CC1
InChIKey: MUTFYPSFGCHZFO-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of PI3K p110gamma/p101 (unknown origin) using PIP2/ATP as substrate after 1 hr by kinase glo luminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 606.63, ALogP 2.44, HBA 10, HBD 2, PSA 146.88, QED 0.43
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCCC(=O)Nc1ccccc1N
InChIKey: WAPXLVUHXOLPPF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 545.71, ALogP 5.42, HBA 7, HBD 3, PSA 113.34, QED 0.19
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12
InChIKey: FHUWHICQBYOHBL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 3.28, HBA 6, HBD 2, PSA 116.67, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC
InChIKey: DJIBIWMFWXVFPW-HAHDFKILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured every minute for 5 mins by Ellman's method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 378.51, ALogP 4.15, HBA 4, HBD 1, PSA 73.63, QED 0.21
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: ONGHZPOIVHRDID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.57, ALogP 4.62, HBA 7, HBD 3, PSA 99.61, QED 0.27
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n(C)c2c1
InChIKey: APVNKLYIHKHNOF-JOCHJYFZSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.05, ALogP 3.1, HBA 8, HBD 2, PSA 123.93, QED 0.41
Compound (SMILES): OCc1cccc(-c2ccc3ncc(-c4cccs4)n3n2)c1
InChIKey: QASIOWNTGRVGSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.38, ALogP 3.62, HBA 5, HBD 1, PSA 50.42, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1C(=O)O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIKey: RZSMUIVDMBVSEZ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 551.43, ALogP 6.55, HBA 4, HBD 4, PSA 124.18, QED 0.22
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCCCN)c1
InChIKey: RHDFHWYPNJABRA-GOSISDBHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.54, ALogP 4.4, HBA 5, HBD 3, PSA 89.27, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: CECKQBMLAKWVDC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of Eu-labelled UT2 from recombinant human UT2 receptor expressed in HEK293 cell membranes preincubated for 10 mins followed by Eu-labelled UT2 addition and measured after 90 mins by TRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 525.01, ALogP 4.6, HBA 7, HBD 1, PSA 101.09, QED 0.36
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: CUPLLOUFPFXVHV-HOTGVXAUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.64, ALogP 3.98, HBA 10, HBD 2, PSA 135.54, QED 0.36
Compound (SMILES): CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: ARWWVAZVGCKBKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 420.95, ALogP 1.48, HBA 6, HBD 4, PSA 115.2, QED 0.51
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIKey: HOTPUWCSHVCXMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.96, ALogP 4.12, HBA 8, HBD 0, PSA 81.43, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CNC3=O)cc(C)c1Cl
InChIKey: QEURJQLBXNSJGE-QGZVFWFLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim peptide binding to His6-tagged MBP-fused Mcl-1 (unknown origin) in presence of 1% fetal bovine serum by fluorescence polarization assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.51, ALogP 6.9, HBA 5, HBD 1, PSA 61.08, QED 0.27
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(F)c(F)c12
InChIKey: QAGVKVGTJPJOPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 3.33, HBA 2, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): Cc1csc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)n1
InChIKey: GJKBQIHACPNFBN-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 481.66, ALogP 7.57, HBA 6, HBD 2, PSA 78.6, QED 0.35
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2cccc(-c3ncco3)c2)nc2ccc(C(=O)NC)cc21
InChIKey: QNUQEPYNTYLVSS-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 452.51, ALogP 4.36, HBA 6, HBD 2, PSA 93.18, QED 0.4
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: DZJVBEIZKSATPU-NXSMLHPHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 911.08, ALogP -2.9, HBA 12, HBD 13, PSA 360.84, QED 0.03
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HEPJUELRSNLABC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.61, ALogP 5.97, HBA 5, HBD 1, PSA 52.61, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\OC6C=C(C)C(=O)O6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PMXKQUWMWAUUQJ-VOHTVFTRSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human HaCaT-ARE-Luc cells expressing Nqo1 ARE-Luc reporter plasmid incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 592.82, ALogP 7.73, HBA 6, HBD 0, PSA 78.9, QED 0.14
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3ncn(-c4cccc(C(F)(F)F)c4)c3Cl)CC2)n1
InChIKey: BHHQHMWHWLXHGY-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 510.88, ALogP 5.12, HBA 7, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(Cl)cc2)CN=3)cc1
InChIKey: CEPZIRGVYPRXDU-LICLKQGHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 385.88, ALogP 2.46, HBA 6, HBD 0, PSA 46.83, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCCCCOc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIKey: OKGXMWXRIMIMTP-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 824.98, ALogP 6.77, HBA 10, HBD 4, PSA 193.1, QED 0.13
Compound (SMILES): NC(=O)c1ccc(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)cc1
InChIKey: IRXIUNBCGVGTPX-GGPTZFPQSA-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 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 509.52, ALogP -0.62, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: MPWLJSNQLXNSIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 545.55, ALogP 8.48, HBA 5, HBD 1, PSA 56.51, QED 0.25
Compound (SMILES): CN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: WCEZQWLUIBDYGT-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.56, ALogP 2.96, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2scnc2c1
InChIKey: DFGXMPVFSFIDES-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 4.7, HBA 5, HBD 2, PSA 64.07, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KZFPHKZQVCYHEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 433.54, ALogP 3.88, HBA 8, HBD 1, PSA 90.52, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O)C(C)C
InChIKey: UOIKAJRMKYVBJD-CBPXPLCBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 593.13, ALogP -0.25, HBA 6, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1
InChIKey: LGWODAWKKAYXPR-VWLOTQADSA-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 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.47, ALogP 5.73, HBA 4, HBD 1, PSA 67.35, QED 0.42
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCOC5(CCNCC5)C4)cc3)sc2n1
InChIKey: PBCHSVZGVAROKY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.62, ALogP 3.12, HBA 7, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): CCCCNc1nc2scnn2c(=O)c1[N+](=O)[O-]
InChIKey: SJFSHNXHZOYGQZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.29, ALogP 1.27, HBA 8, HBD 1, PSA 102.43, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])c1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: ONMJKYIALUOKIZ-KRCRVYNFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 624.74, ALogP 4.38, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)CC1
InChIKey: FCUIJHWVLSEBJS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.51, ALogP 2.22, HBA 5, HBD 2, PSA 77.4, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: BLBOXMBZVLPTBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 499.89, ALogP 2.74, HBA 6, HBD 3, PSA 163.94, QED 0.45
Compound (SMILES): CC(C)CC(O)c1c(Oc2cccc(OC(F)(F)F)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C
InChIKey: AJESVGRAHQIBTH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 497.47, ALogP 3.25, HBA 9, HBD 2, PSA 115.81, QED 0.47
Compound (SMILES): CN(C)C(=O)CNCCc1cccc(OCCCCC(F)(F)F)c1.Cl
InChIKey: QWECWEZONFAZIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel tail current by plate-based planar patch clamp assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.39, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCCc3ccncc3)c(O)cc2Br)C1=O
InChIKey: AGJKRCIEWIZOAO-SXGWCWSVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.3, ALogP 3.84, HBA 6, HBD 1, PSA 79.73, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: ARJRACZDFPWOBL-DPSWKAHMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 domain (253 to 347 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.65, ALogP 1.19, HBA 7, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FCZFNXMUHZKZEY-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 437.43, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(F)nc4F)cc3s1)CCNC2
InChIKey: GDXPFLDXNNSXMK-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.64, ALogP 4.58, HBA 8, HBD 3, PSA 88.17, QED 0.22
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@H]2CNC[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: SUBXCWDYLSRTGQ-HKLIBBMUSA-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 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 523.63, ALogP 3.16, HBA 9, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): CN1C(=O)[C@@]2(Cc3ccc(C[C@]45SS[C@](CO)(C(=O)N4C)N(C)C5=O)cc3)SS[C@]1(CO)C(=O)N2C
InChIKey: WGLWNZBIJQLQOG-GXRSIYKFSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of human fluorescein-labeled HIF-1alpha (786 to 826 residues)/ human GST-fused p300 CH1 domain (323 to 423 residues) protein-protein interaction after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.74, ALogP 0.19, HBA 10, HBD 2, PSA 121.7, QED 0.46
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCN(C(C)=O)CC1
InChIKey: DEYRSOVRPZRKLY-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.53, ALogP 5.11, HBA 6, HBD 2, PSA 87.58, QED 0.46
Compound (SMILES): Cc1cc(-c2ccncc2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: HLPOKMHSMMIVNT-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.3, ALogP 2.86, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2.Cl
InChIKey: JYEAIKRRUQBUKA-YDALLXLXSA-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 432.59, ALogP 4.53, HBA 6, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): Cc1cc2c(NC(=O)CN3CCCC3)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: UIJBVZKEQRRFRS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 448.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.62, ALogP 4.45, HBA 7, HBD 2, PSA 84.31, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: MWOTYENQWQSOQV-VXGBXAGGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)c2cnc(CN)s2)cc1
InChIKey: NBDAHKYCFLXSEX-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.44, ALogP 2.73, HBA 5, HBD 1, PSA 73.05, QED 0.95
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(F)cc5)C4)cc3n2)cc1Cl
InChIKey: UYXHVQDICAOGJV-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.97, ALogP 5.18, HBA 6, HBD 1, PSA 51.03, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2
InChIKey: RPBWYZZANXCAJX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.5, ALogP 3.39, HBA 7, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(OCCF)cc2)CC1
InChIKey: UHRYDWAFSWVCCB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 476.57, ALogP 3.65, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): Cc1cc(=O)n2c(C(=O)NN)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: AIXSTQCTLIYDOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1676.8 nM (pChEMBL 5.78000020980835)
Descriptors: MW 363.36, ALogP -1.56, HBA 9, HBD 3, PSA 167.47, QED 0.29
Compound (SMILES): Cc1c(C(=O)Nc2ccc3ccccc3n2)cnn1-c1ccccc1Br
InChIKey: ATYUYECWVYSPBS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 407.27, ALogP 4.74, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): COc1ccc(-c2n[nH]c3ccc(NCc4ccccc4NS(C)(=O)=O)cc23)cn1
InChIKey: CGTVBSFHAMSCIG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.5, ALogP 3.62, HBA 6, HBD 3, PSA 109, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cc1OC
InChIKey: WLNDLXJBLQPIFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris·HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature. The reactions are terminated by addition of 5 microliters of the ADP-Glo™ Reagent component of the ADP-Glo™ Kinase Assay kit to each well. The ADP-Glo™ Reagent comprises an ATP-dependent adenylate cyclase, an inorganic pyrophosphatase and an excess of staurosporine. The adenylate cyclase converts the remaining ATP to cAMP and pyrophospahte, the pyrophosphatase converts the pyrophosphate to phosphate and the staurosporine inhibits the activity of the FYN kinase, the net effect is to remove all residual ATP while preserving the ADP produced by FYN kinase. The terminated reactions are incubated for 40 minutes at room temperature, prior to addition of the Kinase Detection Reagent component of the ADP-Glo Kinase Assay kit to each well. The Kinase Detection Reagent comprises pyruvate kinase, phosphoenol pyruvate (PEP), luciferin and luciferase. The pyruvate kinase converts PEP to pyruvate and in the process generates ATP from the residual ADP present in the terminated reaction. The ATP is then consumed by the luciferase catalyzed, light emitting conversion of luciferin to oxyluciferin producing AMP, pyrophosphate and CO2. The emitted light was measured on an Envion Luminometer to determine the relative activity of the FYN kinase in each well. A 10 point dose-response curve for each potential FYN kinase inhibitor dilution series was used to determine the IC50, of each compound. Details of the analysis, including assay procedures and representative dilution schema for measuring kinase inhibitors are presented in the Technical Manual accompanying the ADP-Glo™ Kinase Assay kit (Doc. TM313, Promega Corp.) as well as U.S. Pat. Nos. 8,183,007 and 8,802,411, the contents of which are incorporated herein, in their entirety.
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.4, ALogP 4, HBA 5, HBD 0, PSA 48.65, QED 0.55
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c(OC)cc1O
InChIKey: KTXYTNNMGUTCBN-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 379.46, ALogP 3.86, HBA 5, HBD 1, PSA 59, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc([N+](=O)[O-])cc5)C4)cc3n2)cc1Cl
InChIKey: ZTPNSAOCQFDAGF-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.98, ALogP 4.95, HBA 8, HBD 1, PSA 94.17, QED 0.27
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CC3)cc(N3CCCCC3)c2)c1
InChIKey: JPXZSPXKQLJMSO-SZAHLOSFSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.82, ALogP 5.05, HBA 6, HBD 4, PSA 102.93, QED 0.2
Compound (SMILES): c1ccc(-c2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)cc1
InChIKey: KFBBOEQHDPWPGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 4.42, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: MQSGTFKZHPNPAT-JJNLEZRASA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.36, ALogP -2.55, HBA 12, HBD 4, PSA 205.77, QED 0.39
Compound (SMILES): CC1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: XZTQUFJGBLKJKO-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.9, ALogP 1.39, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1
InChIKey: RTTHMHMOGKYWMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.43, ALogP 4.85, HBA 5, HBD 2, PSA 83.81, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)[nH]c(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)c(O)c1=O
InChIKey: VBKQYPZEJLYVPT-IYBDPMFKSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.46, ALogP 2.35, HBA 5, HBD 3, PSA 104.19, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)CC(C)C)[C@@H](C)C3)c2C)cn1
InChIKey: JRVIUJPSGUFKLF-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 463.59, ALogP 3.07, HBA 7, HBD 1, PSA 95.73, QED 0.6
Compound (SMILES): CC(C)Nc1ncc(C(=O)N2CC(F)C2)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: RYAJJIYVDSVRMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 449.48, ALogP 3.42, HBA 6, HBD 1, PSA 70.59, QED 0.73
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WSEUXNBUKJJEET-GUPRDMPJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1061.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(CCCCNC(=O)CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC2=O)nn1)NC(=O)CCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC(=O)N[C@H]2CSSC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCNC(=N)N)NC3=O)NC2=O)nn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: YXKFMTLNLUJJKO-RGKNPDAKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-evoked currents by two-electrode voltage clamp assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 4886.72
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3nc(C(F)(F)F)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: LXOSJZQLIUQZKL-NEPJUHHUSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.89, ALogP 4.42, HBA 7, HBD 0, PSA 80.04, QED 0.44
Compound (SMILES): Cc1cc(C)n(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1
InChIKey: AZANKMRCCZQLPO-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 2, PSA 102.32, QED 0.57
Compound (SMILES): O=C(C[C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: GOJHJBFUANKGFP-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 527.58, ALogP 1.78, HBA 10, HBD 1, PSA 104.54, QED 0.51
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
InChIKey: WTIJXIZOODAMJT-DHFGXMAYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1110.09
Compound (SMILES): Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1
InChIKey: PQHRNYMLZOCLEY-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.81, ALogP 5.63, HBA 2, HBD 0, PSA 17.3, QED 0.47
Compound (SMILES): COc1c(-c2ccccc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: OYYORPFJWPWJGK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.48, ALogP 5.15, HBA 4, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2sccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: MAYBNFYGNFINLF-RCIYGFKVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 427.35, ALogP 4.87, HBA 5, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nc(C)cc(=O)[nH]3)nc2c1
InChIKey: YGSUSFXGJBQBHE-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.37, ALogP 1.69, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: PREJOBNWINCNEQ-QTKQWQIASA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 793.87, ALogP 2.16, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2cncc(C#N)c2)s1
InChIKey: JUTJAVKNYIKTML-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 302.36, ALogP 2.52, HBA 6, HBD 1, PSA 87.9, QED 0.83
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2F)nc2cnccc12)C(F)(F)F
InChIKey: LMLFNPDYWJFFPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.31, ALogP 3.98, HBA 5, HBD 1, PSA 63.59, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)cc1
InChIKey: NNYZRRDHKGKUAC-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.37, ALogP 2.52, HBA 4, HBD 1, PSA 90.27, QED 0.68
Compound (SMILES): CCN(CC)CCOc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1
InChIKey: NHOYLZLUASCDAH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in viral DNA level at 4 uM supplemented with fresh medium containing compound every 2 days and measured after 6 days by RT-PCR analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.67, ALogP 5.52, HBA 7, HBD 0, PSA 47.36, QED 0.21
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl
InChIKey: ADGRZRHCVXPKAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 439.99, ALogP 3.88, HBA 5, HBD 1, PSA 52.88, QED 0.54
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: QPNSVBZRKIKQBM-WMELARHKSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 706.93, ALogP 4.08, HBA 7, HBD 4, PSA 152.94, QED 0.18
Compound (SMILES): C[C@]1(Cl)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: GKAVQOFKRAFLMK-MVHNUAHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.6, ALogP -0.57, HBA 11, HBD 6, PSA 244.14, QED 0.18