lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HJHDJDLGLAAFHR-CNKFITJPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1671.87
Compound (SMILES): COc1cc(-c2nc(SCc3ccoc3C(F)(F)F)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: IVLAFVQSGCKUOL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 450.12 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.61, ALogP 6.55, HBA 11, HBD 0, PSA 103.29, QED 0.13
Compound (SMILES): N=C(N)N[C@H]1CC[C@H](CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(OCCCCS)cc2)CC1
InChIKey: KFYUSIMGVHJRFW-XEZODYMFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His-tagged WNV NSB2 (52 to 96 amino acids)-NS3 (1 to 184 amino acids) protease expressed in Escherichia coli BL21(DE3) using Boc-GRK-AMC as substrate measured by flourescence based plate reader assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 648.92, ALogP 1.7, HBA 8, HBD 9, PSA 210.47, QED 0.04
Compound (SMILES): COc1ccc2cc(-c3cc3=O)ccc2c1
InChIKey: BEGYLSAAFQPMMU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): Cc1cc2cc(-c3cc(N)nc(N)c3)ccc2o1
InChIKey: BMBIGEJCNXQYPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 239.28, ALogP 2.97, HBA 4, HBD 2, PSA 78.07, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)NC1=O
InChIKey: LOGMKSCIHHUBHA-PQAGMQGCSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1845.12
Compound (SMILES): C[C@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: PABIJYBKZGVHHY-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 535.62, ALogP 3.29, HBA 7, HBD 3, PSA 114.87, QED 0.48
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3ccccn3)s2)cn1
InChIKey: SMOWUSPHXQKMAK-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.44, ALogP 5.7, HBA 7, HBD 1, PSA 85.59, QED 0.35
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ncccn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: FMLJHIZLUMKKAF-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 cell transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 384-well PDL-coated microtiter plate at a concentration of 3000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, and 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.5% BSA, and 0.04% Pluronic P-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), and each well was added with 20 μL of the washing buffer. The plate was placed in High-Throughput Screening System FLIPR 384 (Molecular Device Co.). Measurement of fluorescence intensity by FLIPR 884 was started, and 20 μL of DMSO solutions containing different concentrations of the test compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 150 nM ATP solution (25 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 4 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.92, ALogP 2.58, HBA 9, HBD 2, PSA 144.46, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: JZXJYGZVLMGHLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 562.76, ALogP 6, HBA 5, HBD 2, PSA 82.16, QED 0.22
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCOCC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CWIORHAAEFGDBO-CXNHSUMOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 603.8, ALogP 5.12, HBA 6, HBD 1, PSA 92.08, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: CDTXEVWHMGPGKZ-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 349.4, ALogP 1.74, HBA 7, HBD 1, PSA 107.69, QED 0.9
Compound (SMILES): COC[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: VVDXKRJCURTCMH-OOOSNSGVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 565.76, ALogP 4.44, HBA 6, HBD 1, PSA 92.08, QED 0.49
Compound (SMILES): O=C(N1CC(Oc2ccccc2)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1
InChIKey: JVSBYXYAOLKQGW-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant N-terminal GST-tagged human RIPK1 (1 to 327 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 40 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 357.36, ALogP 3.58, HBA 3, HBD 0, PSA 45.14, QED 0.84
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XWXOTPXPEGBLFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 808.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.42, ALogP 1.24, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): C[C@H](CC(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O)c1ccccc1
InChIKey: SPMCNHUWGQQBJL-AGSMGJQJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.56, ALogP 3.84, HBA 5, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): C[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: QZXWKKLIJABSJL-WDEREUQCSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.39, ALogP 3.01, HBA 5, HBD 2, PSA 103.05, QED 0.72
Compound (SMILES): CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C(C)(C)N1
InChIKey: GHFQTATWQGKKLA-TXEJJXNPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.05, ALogP 4.05, HBA 9, HBD 3, PSA 123.64, QED 0.47
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C4CC4)n[nH]3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)CC1
InChIKey: JNQLAFRTNANORB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 487.61, ALogP 3.14, HBA 8, HBD 4, PSA 114.1, QED 0.36
Compound (SMILES): CC1=C(COc2ccc(F)c(C(O)CCN)c2)C(C)(C)CCC1
InChIKey: VZSZNTBTZGRCNI-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 321.44, ALogP 4.11, HBA 3, HBD 2, PSA 55.48, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H]3CCOC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: IJIWCWUBCGMBAY-NRFANRHFSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 590.7, ALogP 4.18, HBA 8, HBD 2, PSA 116.76, QED 0.49
Compound (SMILES): CCOC(=O)[C@H](O)[C@@H](OCc1cnnn1[C@@H](CO)C(=O)OC)C(=O)OCC
InChIKey: YENYLEHQSZUOSY-QJPTWQEYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.36, ALogP -1.64, HBA 12, HBD 2, PSA 159.3, QED 0.33
Compound (SMILES): [2H]c1cc([C@H]2[C@@H]3CN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)C[C@@H]32)cc(C(C)(C)C)c1
InChIKey: SXKNGEVPPKXRRQ-RKZUMXTDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 368.48, ALogP 3.04, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NC2(CCO)CC2)nc1N1CCC2(CC1)CC2
InChIKey: CSCNLMYYLSAROU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.71, ALogP 4.76, HBA 7, HBD 3, PSA 111.63, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCC2
InChIKey: UTNJSWRZJLCYAS-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.54, ALogP 5.38, HBA 4, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): CNC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4C#N)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@]32C1
InChIKey: KCVUIRWXVLSUPE-SXBLFBATSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.6, ALogP 4.35, HBA 5, HBD 1, PSA 95.32, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: ICMBHYKAABXGPK-LMGJUQTBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 707.89, ALogP 3.01, HBA 9, HBD 4, PSA 159.19, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2cccnc2)[C@H]2C=C[C@@H]1C2
InChIKey: ONRYANARCHPXRQ-HJOCRKTISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.59, ALogP 3.61, HBA 7, HBD 3, PSA 126.13, QED 0.43
Compound (SMILES): Cc1nc(Nc2cccc(N3CCNC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VFBCXKOMIUXVNH-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 609.73, ALogP 3.22, HBA 9, HBD 3, PSA 145.86, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: BODKMHJPNGIXNQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 455.52, ALogP 3.5, HBA 6, HBD 2, PSA 113.94, QED 0.56
Compound (SMILES): COc1cc(C[C@H]2CN(C(=O)c3ccccc3)[C@@H](Cc3cc(OC)c4c(c3)OCO4)CN2C(C)=O)cc2c1OCO2
InChIKey: WGLUNTQUGKWTGZ-ZEQRLZLVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 560.6, ALogP 3.69, HBA 8, HBD 0, PSA 96, QED 0.43
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1
InChIKey: KLAMJQYLPDLKOX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 412.42, ALogP 4.27, HBA 4, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc(OCC=C)c2)NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: BYOVVWDVJZQZNO-ZBLUHYOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1647.01
Compound (SMILES): O=C(NCC1CCCC(CO)N1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: DOZYTOLBGKODSC-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.48, ALogP 2.23, HBA 6, HBD 3, PSA 95.73, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: LCCMYRYPRYHQHK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): CC(C)(CF)NS(=O)(=O)c1cccc(NC(=O)c2cccnc2N2CCC3(CC2)CC3)c1
InChIKey: XYVKXXLOFDYJEV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.58, ALogP 3.74, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): Cc1ccc2c(n1)CC[C@@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: JMXYPCSJFHUSFS-INIZCTEOSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 373.86, ALogP 4.95, HBA 4, HBD 1, PSA 59.42, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(/C=C/c3ccc(C(=O)NO)cc3)c(F)cn2)c(F)c1
InChIKey: SZOFBGRDWYJMEJ-VMPITWQZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.37, ALogP 4.62, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([N+](=O)[O-])cc1
InChIKey: SXGPALQOTAXAEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.34, ALogP 0.97, HBA 6, HBD 1, PSA 140.68, QED 0.49
Compound (SMILES): CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CC1)c1cccc(F)c1
InChIKey: WEBBOVFNGZGZLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.52, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC4(CCCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WHSKIJZPUYQDLY-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.56, ALogP 3.87, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): Cc1cc(CCCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: GZIFMZZMWFWABK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 477.48, ALogP 4.54, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3CCC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: XHGMMQBMBCVYMU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 511.69, ALogP 4.76, HBA 6, HBD 3, PSA 103.43, QED 0.5
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCC3=O)cc1
InChIKey: PJVTXLNMCMEBOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.65, ALogP 5.03, HBA 5, HBD 0, PSA 72.91, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)[C@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: IAHRXNBHVAZFBW-RTBURBONSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.68, ALogP 2.46, HBA 9, HBD 3, PSA 136.99, QED 0.46
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)cc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: HNUIKSXDVIDCIF-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.69, ALogP 4.01, HBA 7, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): CCC(=O)N(Cc1ccccc1)CC1(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: OZXQHIYNACJCJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.56, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2[nH]c3ccccc3c2C1
InChIKey: LFFANJJFRHIHHE-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to CM5 immobilized N-terminal His/Sumo tagged Influenza A virus (A/WSN/1933(H1N1)) PB2 CBD (318 to 486 residues) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.39, ALogP 3.21, HBA 2, HBD 2, PSA 68.96, QED 0.56
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)Cc3cccnc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RCIRUDLVTXPQQZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 663.8, ALogP 5.98, HBA 7, HBD 3, PSA 129.73, QED 0.13
Compound (SMILES): CCS(=O)(=O)Nc1nccc(C(C)(C)C(=O)Nc2ccc(-c3cncc(C(F)(F)F)n3)cc2)n1
InChIKey: XIFSDEPGXMRZHM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.5, ALogP 3.63, HBA 7, HBD 2, PSA 126.83, QED 0.51
Compound (SMILES): O=C(C(O)c1cccc(N2CCOCC2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: DCIBXLDCOTWJEH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.6, ALogP 1.17, HBA 8, HBD 1, PSA 108.85, QED 0.58
Compound (SMILES): Nc1nc(NCCCc2ccc(C(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: HDCIDGKVVBLQNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.4, ALogP 1.53, HBA 10, HBD 4, PSA 156.49, QED 0.21
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C(C)C)CC3)c12
InChIKey: WLPOJBXKCGXWFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.07, ALogP 5.17, HBA 7, HBD 2, PSA 113.1, QED 0.32
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(COC4)C3)cc2F)N1CC(C)(C)F
InChIKey: OSUWIBXDDWIQCO-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.55, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.56
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C2)c2ccccc24)O3)CC1
InChIKey: YRYKQWALENFGCE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): CCC(=O)N1CCC(c2ccccc2)(c2ccccc2)C1
InChIKey: FAZLAFLZRGLEFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 3.62, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CNc1cc(N2CCC(O)(CNc3ccc(CN4CCC(C)(C)CC4)cc3)CC2)ncn1
InChIKey: YCABBSGDIBKFRJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.62, ALogP 3.58, HBA 7, HBD 3, PSA 76.55, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: YMTBOSUYNMHIKE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 545.78, ALogP 4.05, HBA 9, HBD 1, PSA 68.59, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1
InChIKey: WOSRMIQXXBKGFN-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.43, ALogP 5.09, HBA 8, HBD 1, PSA 98.48, QED 0.37
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2nc(CC(=O)O)c3ccccc32)cc1Cl
InChIKey: UMPCYMRVLYIKGB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.82, ALogP 2.97, HBA 6, HBD 2, PSA 102.68, QED 0.63
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(N)cc3)CC2)nc2c1COC2
InChIKey: PPBTUZOGSPFAQC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.59, ALogP 5.12, HBA 8, HBD 2, PSA 109.32, QED 0.37
Compound (SMILES): CN(C)CCNc1cc(C2CCC2)nc2cc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)ccc12
InChIKey: TWCDYJKRWBIRME-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 508.63, ALogP 4.77, HBA 9, HBD 2, PSA 107.01, QED 0.29
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIKey: XEJASSZBQWXOFA-OKILXGFUSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.96, ALogP 4.56, HBA 8, HBD 2, PSA 111.61, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccc(Cl)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: BTWFAMRPAIUCHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.04, ALogP 4.39, HBA 8, HBD 1, PSA 97.44, QED 0.29
Compound (SMILES): CC1=C(C(=O)NCc2cnn(CC(F)(F)F)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: SKEVXQAGQICIKO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 590.97, ALogP 4.97, HBA 9, HBD 4, PSA 135.39, QED 0.18
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccc(C(F)(F)F)cc1
InChIKey: KKJUZMCJNOVUQG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 513.34, ALogP 6.1, HBA 4, HBD 4, PSA 85.75, QED 0.14
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(OC(C)C)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: DCUZTDODXAHBRM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.6, ALogP 4.5, HBA 7, HBD 2, PSA 123.17, QED 0.41
Compound (SMILES): CCCC(CCC)COc1cc([C@@H](O)CCN)ccc1F
InChIKey: WDYVEMOTVIKKNU-INIZCTEOSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PABZPWFOALFERZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 364.53, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: QRVMFNALXFYHPD-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.48, ALogP 0.73, HBA 7, HBD 1, PSA 109.27, QED 0.69
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(Cl)c1
InChIKey: RAZFLPZOJKGYSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.98, ALogP 4.96, HBA 4, HBD 1, PSA 68.17, QED 0.4
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)O[C@@H](COCC(F)F)C3
InChIKey: JMBSROMXXIPQJK-IUODEOHRSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.46, ALogP 2.54, HBA 7, HBD 1, PSA 112.72, QED 0.69
Compound (SMILES): CC(C)(O)[C@H](F)CNC(=O)c1cnc2c([nH]c3cc(C#N)ccc32)c1NC1CCC1
InChIKey: IHQKBSAOYFHQFD-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.47, ALogP 3.39, HBA 5, HBD 4, PSA 113.83, QED 0.5
Compound (SMILES): C=O.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: YPFGOUQUYJDOIC-IRNLFZNXSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3361.96
Compound (SMILES): CCn1c(-c2nc3cc(C(=O)N4CCCC(N)C4)ccc3n2C)cc2ccccc21.Cl
InChIKey: BSPPDIVXIPHRLQ-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Affinity Phenotypic Cellular interaction: (NH3 release assay (PADI4 functional assay)) EUB0000266bCl PADI4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.51, ALogP 3.78, HBA 5, HBD 1, PSA 69.08, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(-n4cnc(-c5ccccc5)c4)ccnc23)cc1NC1CCC(O)CC1
InChIKey: ZWEQWORVAPXCLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs followed by FITC-GDA addition and measured after 5 hrs by fluorescence polarization competitive binding assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.59, ALogP 4.96, HBA 7, HBD 3, PSA 118.95, QED 0.3
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc(F)cc3)c2Cl)nc1
InChIKey: VCOAKEQNMULVRB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.91, ALogP 4.02, HBA 4, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C
InChIKey: JQZUWTVJOOENLH-VFOWSDJCSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 2935.41
Compound (SMILES): N#CCc1ccc(-n2cnc3cnc4cc(F)c(-c5ccc(Oc6ccccn6)cc5Cl)cc4c32)cc1
InChIKey: GYCFIMHMAHSGSQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of full-length human MEK1 by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.94, ALogP 7.29, HBA 6, HBD 0, PSA 76.62, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: BUEAFJXWDVPKJH-UIAHOIPVSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-CoV-2 spike glycoprotein expressed in HEK293T cells transfected with pAAV-CAG-HnCovS-RFP assessed as inhibition of membrane fusion to Huh-7 cells expressing hACE2 measured after 4 hrs by cell-cell fusion based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 4072.63
Compound (SMILES): CN1CC[C@@H](NC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIKey: HQDNMYIXERDEFH-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.61, ALogP 3.27, HBA 10, HBD 2, PSA 118.68, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CSC(C)(C)C
InChIKey: SDHFXINHZHARIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Extracellular Cytochrome P450 Inhibition Assay: Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004 (Walsky, R. L., and Obach, R. S. Validated assays for human Cytochrome P450 activities. Drug Met. Disp. 32:647-660, 2004.). In general, microsomes at protein concentrations as defined in Table 12 were mixed with buffer (100 mM KH2PO4, pH 7.4), MgCl2 (6 mM)) and substrate, and were kept on ice. Aliquots of this mixture (89 μL) were delivered to each well of a 96-well polypropylene plate which contained an aliquot of inhibitor (1 μL) in acetonitrile:water (1:1). Final solvent concentrations were less than 1% (v/v). Incubations were initiated with the addition of 10 μL β-NADPH (10 mM stock) to a final volume of 100 μL. Incubations were terminated by the addition of 1.5-2× volume of acetonitrile containing internal standard (buspirone). Samples were centrifuged at 4° C., and supernatant was transferred for LC-MS/MS analysis.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.61, ALogP 6.13, HBA 5, HBD 2, PSA 84.86, QED 0.49
Compound (SMILES): N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: DTCCYSMPUUYHOF-LHQXNBGVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometry analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 320.35, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.34
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(=O)Nc5ccccc5N)cccc4c3)ccnc2c1
InChIKey: BRKWREZNORONDU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.48, ALogP 6.02, HBA 5, HBD 2, PSA 86.47, QED 0.33
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIKey: OXTSYWDBUVRXFF-GDLZYMKVSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 526.65, ALogP 3.2, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: UQZCQKXJAXKZQH-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.44, ALogP 2.15, HBA 8, HBD 2, PSA 116.34, QED 0.4