lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3cn[nH]c(=O)c23)c1
InChIKey: USOMMSHSFFBVGU-JKSUJKDBSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 4, PSA 108.72, QED 0.57
Compound (SMILES): COc1cccc2c1nnn2CC1CC1
InChIKey: BPENQVLGJJIIDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 203.24, ALogP 1.85, HBA 4, HBD 0, PSA 39.94, QED 0.76
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)o1
InChIKey: JDVFHOGRTDGKIW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 299.78, ALogP 3.03, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(CN)cc5)c4n3)cc2)CC1
InChIKey: WTVDLBBHWSZHSN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 442.53, ALogP 2.13, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): CN(CCOc1ccccc1)c1nc(-c2cncnc2)nc2ccccc12
InChIKey: XWUVLZBOOOLDBW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.42, ALogP 3.6, HBA 6, HBD 0, PSA 64.03, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)[C@H](C)O)cc21
InChIKey: NAZSSWJTWYUHSW-SFHVURJKSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.52, ALogP 3.34, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: JQZOKQKGSDJYCV-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.44, ALogP 5.55, HBA 5, HBD 2, PSA 104.29, QED 0.32
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)cc1
InChIKey: KCTJYVYNPGEMBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.86, ALogP 5.07, HBA 3, HBD 2, PSA 67.01, QED 0.5
Compound (SMILES): COCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1
InChIKey: RXQSBZSFRJPXHW-JCMHNJIXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 567.56, ALogP 2.35, HBA 11, HBD 1, PSA 166.87, QED 0.33
Compound (SMILES): COCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2
InChIKey: HTSRJCYFMOFFNE-KEVKATSASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 562.75, ALogP 2.92, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIKey: CZKJTHJSBGCUGF-LJQANCHMSA-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 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 457.51, ALogP 1.5, HBA 8, HBD 2, PSA 127.59, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl
InChIKey: PRZBEXWQYPPUQH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.18, ALogP 4.81, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC=C1
InChIKey: OALKRYGBFWCZIM-SCVSUVHVSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 243.39, ALogP 4.31, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): COCc1nnc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
InChIKey: KJYPMNHTJZIWCR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.93, ALogP 3.99, HBA 7, HBD 0, PSA 65.3, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3cnc(-c4ccccc4Oc4ccccc4)cn23)cn1
InChIKey: YETLTVOTLQRKMN-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 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.41, ALogP 4.59, HBA 6, HBD 0, PSA 57.24, QED 0.47
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2
InChIKey: VDONAVXHUBXBTE-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 437.52, ALogP 2.6, HBA 7, HBD 2, PSA 73.64, QED 0.57
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3(C#N)CCC3)C2)CC1
InChIKey: BZYMYXQZRRHYCR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.55, ALogP 4.32, HBA 3, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N)nc(CSc3ccccc3)n2)CC1
InChIKey: BLSFBNPNIDSZLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.43, ALogP 1.5, HBA 7, HBD 1, PSA 71.17, QED 0.86
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1cnc(NCc2ccncc2)s1
InChIKey: NQYXTWQIYMWCMO-IUXPMGMMSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 533.43, ALogP 5.38, HBA 9, HBD 1, PSA 93.65, QED 0.41
Compound (SMILES): N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1
InChIKey: AWILPOCGXGKWER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in CHO cells assessed as inhibition of CGS21680-stimulated cAMP production by alphascreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.41, ALogP 3.45, HBA 7, HBD 2, PSA 119.86, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BQGQMLZYAVTBHS-WUTXEKBLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1663.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UTRLCJVXTOCKGU-ZJIOSZMNSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 836.01, ALogP -2.14, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: XDLBJPZUPJWBDN-FFKHOODQSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4811.31
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: OVFVSTOSPLYTQE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 624.14, ALogP 7.38, HBA 4, HBD 3, PSA 111.73, QED 0.13
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3CC3)CC2)c1
InChIKey: ZORJTHKAWROIGI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 271.32, ALogP 1.84, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): CCOc1ccc(CN2CCOCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: KAEUUNXMWQFQQK-BQAIUKQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki > 1870 nM (pChEMBL 5.728000164031982)
Descriptors: MW 441.57, ALogP 2.43, HBA 6, HBD 3, PSA 97.05, QED 0.55
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HMPYFADXWKOVQU-ZURQXHIXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1865.22
Compound (SMILES): Cc1ncc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: HMTUWDMGNWHLSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 394.43, ALogP 3.88, HBA 6, HBD 1, PSA 90.99, QED 0.55
Compound (SMILES): CNC(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: SXFAWCGBWREASC-SHTZXODSSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.56, ALogP 3.75, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: SCHOVIIGZHPBMD-AEKRRFLYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 811.88, ALogP 1.38, HBA 9, HBD 5, PSA 206.79, QED 0.26
Compound (SMILES): COc1cc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)ccc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: YBYUYRGOJUYIJL-KCSSXMTESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 808.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 603.66, ALogP 3.71, HBA 11, HBD 1, PSA 161.13, QED 0.12
Compound (SMILES): Nc1nc2[nH]c(CCCCc3cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: STQPVYHCDNSBIJ-AWEZNQCLSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 474.45, ALogP 0.98, HBA 7, HBD 6, PSA 204.15, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AJVLAWJRJGVGKI-LMZBPRJZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 2118.48
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4)cc3s1)C[C@H](C)N[C@@H]2C
InChIKey: YNHCXCDCYAPERJ-DLBZAZTESA-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 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1
InChIKey: WDBNGXLHMZSUEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.63, ALogP 5.69, HBA 7, HBD 1, PSA 110.96, QED 0.33
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: BJUUHUQYFSAVQU-HZFLKVNNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.24, ALogP -0.53, HBA 8, HBD 5, PSA 194.02, QED 0.15
Compound (SMILES): CC1(C)N=C2C(c3ccccc3)=CC(=O)C(c3ccccc3)=C2O1
InChIKey: QUVACELBKBUEBZ-UHFFFAOYSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of HK2 (unknown origin) using glucose-6-phosphate dehydrogenase as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 315.37, ALogP 4.27, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): c1ccc(N2CCN=C2c2ccc(C3=NCCN3)cc2)cc1
InChIKey: XQQMVGLXLIDNJJ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/34(H1N1)) PA endonuclease infected in MDCK cells assessed as reduction in virus titer treated with cells for 1 hr prior to viral infection for 1 hr followed by compound washout and subsequent compound addition measured after 48 hrs by hemagglutination test
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.37, ALogP 2.3, HBA 4, HBD 1, PSA 39.99, QED 0.94
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccc(=O)[nH]c3)ccc2n1
InChIKey: UDKBSYYFIHJKGL-GFCCVEGCSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.44, ALogP 5.07, HBA 5, HBD 3, PSA 96.69, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2cccc(N3CCCCC3)n2)c1
InChIKey: NANUMQJVRKUMGI-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.5, ALogP 4.18, HBA 5, HBD 2, PSA 87.46, QED 0.63
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)cc3)sc2n1
InChIKey: CRYLYJCGHZGFEU-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 6.698999881744385)
Descriptors: MW 394.54, ALogP 3.63, HBA 5, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3OCC(=O)C=C3[C@]1(O)CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: KKNOIEHWIXJKBK-ZAJLXLGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 377.48, ALogP 3.82, HBA 3, HBD 2, PSA 62.32, QED 0.73
Compound (SMILES): N#Cc1c(/N=C/c2ccc(O)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: RUYOIFKVHOOUJH-DHRITJCHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 71970 nM (pChEMBL 4.139999866485596)
Descriptors: MW 449.31, ALogP 4.78, HBA 5, HBD 2, PSA 90.41, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: RLBYKRSCHUVFAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 524.09, ALogP 7.68, HBA 6, HBD 0, PSA 55.52, QED 0.27
Compound (SMILES): O=C(NO)c1cccc(NC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1
InChIKey: HOFYQESGIQOGIE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using HRP as substrate preincubated for 60 mins followed by compound wash and substrate addition and measured after 60 mins by chemiluminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 408.46, ALogP 5.39, HBA 3, HBD 3, PSA 78.43, QED 0.31
Compound (SMILES): NC(=S)c1cccc(-n2cc(CCC(F)F)c3cc(CO)ccc32)c1
InChIKey: JBGWCTBHSPXXLB-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 360.43, ALogP 3.95, HBA 3, HBD 2, PSA 51.18, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: HDVOGZSVCJTOQO-PKLMIRHRSA-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 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 591.48, ALogP 3.68, HBA 6, HBD 4, PSA 153.36, QED 0.29
Compound (SMILES): COc1cc(/C(N)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O
InChIKey: MMGZALZEKWDLIJ-UVTDQMKNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 312.29, ALogP 2.05, HBA 7, HBD 2, PSA 135.3, QED 0.5
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: HZGKGNXWFDHDLU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 481.57, ALogP 4.26, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: YQPGFLPJTQOFPO-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.37, ALogP 4.77, HBA 5, HBD 3, PSA 117.26, QED 0.47
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5c(c4)OCC5)cnc23)cs1
InChIKey: JPGCAMQODQBMKS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.44, ALogP 4.35, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc(C(F)(F)F)cs4)CC3)n[nH]c2N1
InChIKey: BMONIVGGZDYBJX-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.38, ALogP 3.36, HBA 6, HBD 3, PSA 94.14, QED 0.6
Compound (SMILES): CC(=O)NCSC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: PYFADYYVJHKSAG-HNADJUDZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2448.88
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O
InChIKey: IGPDCFRNCCQAEI-SXGWCWSVSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C
InChIKey: PYEVWZHTBYTQQI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.7
Compound (SMILES): Cc1nc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C)[nH]c(=O)c1C
InChIKey: IFNCCPKDSYXQMS-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 = 10 nM (pChEMBL 8)
Descriptors: MW 363.42, ALogP 2.08, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): NS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NCCO2
InChIKey: AYCHBVJNOSVGEC-CYBMUJFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.42, ALogP 1.33, HBA 6, HBD 2, PSA 110.96, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: QYNMWWFWGBKARG-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 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.54, ALogP 5.32, HBA 4, HBD 2, PSA 67.37, QED 0.57
Compound (SMILES): CCO[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](OC(C)=O)[C@H]1OC1(C)C)C[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIKey: XCWPBGZBCYHZRR-RLHODLSASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 558.8, ALogP 6.43, HBA 6, HBD 1, PSA 85.36, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c3ncc(/C=C/C(=O)NCc4ccncc4)cc23)cc1
InChIKey: TXSRBXLJZVFELS-FARCUNLSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of His-tagged full length human recombinant GSK3beta using [YRRAAVPPSPSLSRHSSPHQ-(pS)EDEEE] substrate and pre-incubarted for 20 mins before [gamma-33P]ATP addition and measured after 2 hrs by radiometric kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.51, ALogP 3.36, HBA 5, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: KKRPRHABVGHMED-JGFRHBHISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1497.73
Compound (SMILES): CC(C)c1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C)cc1
InChIKey: ZIKHVSLQIYKTKY-FUDKSRODSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.66, ALogP 1.84, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BVLRTNBROBQIIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.55, ALogP 2.54, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): COC1(c2ncc(F)cc2-c2cnn(C)c2)C=C(C#N)C(=O)C(C)(C)C1
InChIKey: UFTRYWQICMMERY-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.39, ALogP 2.91, HBA 6, HBD 0, PSA 80.8, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3cc(F)ccc3[C@H](CC(=O)O)[C@H]2c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: JAIAHSWXASHNQH-CCLHPLFOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 523.99, ALogP 6.51, HBA 4, HBD 1, PSA 76.07, QED 0.42
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)C(=O)C2(CCN(Cc3ncc[nH]3)CC2)N1c1ncccn1
InChIKey: JBTJGRCJGCFVDC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha CODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.54, ALogP 3.87, HBA 6, HBD 1, PSA 98.32, QED 0.44
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N1CCCC1)C3
InChIKey: REQFVEBVRQSIBC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.55, ALogP 3.28, HBA 6, HBD 0, PSA 67.67, QED 0.63
Compound (SMILES): CC1=C(/C=C/C=C/C=C/C=C/CN)C(C)(C)CCC1
InChIKey: MZLMLNVUJMQXJF-IGEUGCNCSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 257.42, ALogP 4.7, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(OC4CCOCC4)ccc3s1)CCNC2
InChIKey: MFWJGBQNERACKZ-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 516.69, ALogP 3.79, HBA 9, HBD 3, PSA 93.74, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCC(N3CCC(F)(F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JSFXMXPEUQULLR-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 445.47, ALogP 1.85, HBA 7, HBD 1, PSA 91.53, QED 0.66
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2n1
InChIKey: BIERQZIVBNSGHQ-GFCCVEGCSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.92, ALogP 2.88, HBA 6, HBD 2, PSA 118.36, QED 0.6
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4CCOCC4)cc3)n(C)c2c1
InChIKey: MDABDWPHXGMKGM-QGZVFWFLSA-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 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 533.05, ALogP 4.13, HBA 7, HBD 1, PSA 103.7, QED 0.46
Compound (SMILES): CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(=O)O)C2=C1CCCC2=O
InChIKey: ADAUAVVRTHYGGG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of Ac-ARTEVHLRKS-(Ahx)-(Ahx)-K(5-FAM)-NH2 from recombinant full-length human N-terminal His6-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21 (DE3) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 474.35, ALogP 4.35, HBA 5, HBD 1, PSA 83.91, QED 0.68
Compound (SMILES): Oc1nc2ncc(-c3ccncc3)nc2n1Cc1ccc2ncccc2c1
InChIKey: TVBMORKQIKCQAS-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.37, ALogP 3.19, HBA 7, HBD 1, PSA 89.61, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: BZAVHUAPRBYWRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.46, ALogP 1, HBA 9, HBD 2, PSA 127.98, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCn3cncn3)c2)[nH]1
InChIKey: KKMLKWDEBLECJJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 391.41, ALogP 3.21, HBA 6, HBD 2, PSA 101.38, QED 0.53
Compound (SMILES): O=c1cc(CNC2CCCCC2)occ1O
InChIKey: PEYHULHFPLDBAI-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 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 223.27, ALogP 1.77, HBA 4, HBD 2, PSA 62.47, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIKey: ZOVKZXYGCYCJCC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.55, ALogP 2.67, HBA 6, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): CN(C)c1cc(O)c(C(=O)N2CCC3(CCC3)C2)c(Cl)c1
InChIKey: BFXRQOFZUDWMFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 308.81, ALogP 3.13, HBA 3, HBD 1, PSA 43.78, QED 0.91
Compound (SMILES): Oc1ccc(CNCC2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: IMGARLKLXRAYLI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 344.89, ALogP 4.05, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3sc(-c4c(NC(=O)CCNC(C)C)sc5c4CCNC5)nc3c2)cc1
InChIKey: PMXQGKZUXLECID-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 533.72, ALogP 5.62, HBA 7, HBD 4, PSA 95.15, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: QEXSEBJYJOKMOE-OSLOIHDGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl1 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3379.8
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIKey: KYJUPOUIAXBNDS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 341.35, ALogP 4.16, HBA 6, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cn2)c1CNC(=O)OCc1cccc(F)c1
InChIKey: NEIDHRRNILCHGY-HKUYNNGSSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells assessed as reduction in LPA-induced calcium influx incubated for 20 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.5, ALogP 4.63, HBA 7, HBD 2, PSA 123.78, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: AMEQCRJNOQBPHO-DQKIPRGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11.68 nM (pChEMBL 7.929999828338623)
Descriptors: MW 2330.7
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: GPKSGHXGGFOCKK-PZUNEJSGSA-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-E1 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 666.68, ALogP 2.68, HBA 9, HBD 6, PSA 224.81, QED 0.05
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: TUSRJKSSAXSNPR-XKVWKUANSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 551.77, ALogP 8.57, HBA 5, HBD 1, PSA 83.91, QED 0.07
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(C#CCN(C)C)c2)c1
InChIKey: YSCHBYRLJPUGBG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.4, ALogP 2.81, HBA 3, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCC1(C(F)(F)F)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: ZQUQKWNCRVVBLB-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 = 1 nM (pChEMBL 9)
Descriptors: MW 422.41, ALogP 2.71, HBA 6, HBD 1, PSA 88.29, QED 0.7