lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIKey: MMPFGMPZBLVZLG-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (1 to 669 residues) preincubated for 20 mins using 7 mM glutamine as substrate
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 480.58, ALogP 3.7, HBA 9, HBD 2, PSA 118.99, QED 0.33
Compound (SMILES): Cc1cccc(N2C[C@@H](NC(=O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c3ccccc3)c3ccc(OCc4ccccc4)cc3)C2=O)c1
InChIKey: KBRKSQVGIDXDDI-CDBYGCFJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 803.97, ALogP 2.94, HBA 8, HBD 8, PSA 233.86, QED 0.03
Compound (SMILES): c1ccc(CNC(CN2CCN(c3cnccn3)CC2)c2ccncc2)nc1
InChIKey: KBMBTIKZWGSQEM-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 1.92, HBA 7, HBD 1, PSA 70.07, QED 0.68
Compound (SMILES): Cc1cc2ncnn2c2sc(C(=O)NC3Cc4ccccc4C3)c(N)c12
InChIKey: FKJNAFQXVIHBTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.45, ALogP 2.73, HBA 6, HBD 2, PSA 85.31, QED 0.57
Compound (SMILES): COc1cccc(CCN2CCN(CCc3ccccc3)CC2)c1.Cl.Cl
InChIKey: ITBZUOQMOSAKBU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.47, ALogP 3.1, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1
InChIKey: OPFUMHAXHPEALP-XMMPIXPASA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.43, ALogP 4.94, HBA 6, HBD 2, PSA 117.18, QED 0.34
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)N[C@@H](C(=O)NCCN(Cc1ccccn1)Cc1ccccn1)c1ccccc1
InChIKey: YEVVNGCYGSNANK-ZQPSMAKISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 801.99, ALogP 3.13, HBA 9, HBD 5, PSA 177.76, QED 0.1
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(Cc3cc(O)cc4nc5n(c34)CCC5)[C@@H](C)CC[C@]12C
InChIKey: KOUHUMMLQLSGHF-CMEURUHUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.56, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)c(Cl)c3C)NC(=O)CO)CC2)c(Cl)cc1Cl
InChIKey: VBPLMCTZGFXYHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of human [125I]-MIP-1alpha from CCR1 in human THP-1 cells incubated for 30 mins by radioligand binding assay
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.8, ALogP 4.57, HBA 6, HBD 2, PSA 79.62, QED 0.53
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2cc[nH]c12
InChIKey: GHMDNFTZEJNWKP-HEHNFIMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 356.47, ALogP 4.83, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): CCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
InChIKey: ROQWMUVYMUOSQS-NTEUORMPSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.85, ALogP 3.51, HBA 5, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)CN2CCCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: VQYDMTVFQVMOIH-FNNAEHFOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 632.85, ALogP 3.9, HBA 6, HBD 3, PSA 120.14, QED 0.24
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: XPVLJVZOWGRZCU-PDGQHHTCSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.38, ALogP 4.36, HBA 6, HBD 1, PSA 126.25, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CC3)c(Cc3ccccc3)c1COC2
InChIKey: HZJLRZLTYAMWGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.47, ALogP 4.02, HBA 5, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2c(Cl)cccc2n1C
InChIKey: DQPPTEDHIOVORF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.98, ALogP 6.62, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2cnccc12)(C(=O)O)C(F)(F)F
InChIKey: PYEVQSJFZMQBQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.89, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)cc1
InChIKey: SRTHZUKKFVRLLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 324.37, ALogP 3.6, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2cccc(O)c2)nn1)C(=O)NO
InChIKey: UHYYZRQXALJBFN-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 362.39, ALogP 0.69, HBA 7, HBD 5, PSA 141.4, QED 0.36
Compound (SMILES): CC1(NC(=O)NC2CCC(F)(F)CC2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LWBXSUZTFZOZLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.53, ALogP 7.03, HBA 6, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): O=C(NO)[C@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: QRQKVQCDKFEWSW-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.51, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: YUKANUWPFNEPOY-BFCSSASTSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1774.11
Compound (SMILES): Oc1ccc(CCn2cc(-c3ccc(N4CCNCC4)cc3)nn2)cc1
InChIKey: DQTDIZNPVNOBEY-UHFFFAOYSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Inhibition of Cryphonectria parasitica Endothiapepsin using Abz-Thr-Ile-Nle-p-nitro-Phe-Gln-Arg-NH2 substrate by fluorescence screening assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 349.44, ALogP 2.3, HBA 6, HBD 2, PSA 66.21, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(Cc4ccccc4)C(=O)N5)c3n2)cn1
InChIKey: KQGDDLRQLMABOG-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.51, ALogP 4.61, HBA 6, HBD 1, PSA 85.07, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCCO[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JUZFTHJFMWRHJB-QZUHWTNASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 615.85, ALogP 8.25, HBA 7, HBD 0, PSA 104.97, QED 0.09
Compound (SMILES): CC(C)CCCNC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
InChIKey: FNEBPJGKFXFLMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 419.53, ALogP 3.55, HBA 5, HBD 3, PSA 102.04, QED 0.46
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C)C1=O
InChIKey: SEXXYWDWHQXEJM-PVPMGCCUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.52, ALogP 3.06, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OC3CCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: DFNYCHSSWGMVBA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.57, ALogP 5.41, HBA 7, HBD 1, PSA 103.3, QED 0.34
Compound (SMILES): O=C(O)Cc1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc12
InChIKey: CRVKORQJMHIABR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 543.44, ALogP 5.93, HBA 5, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)Cc3ccccc3)C2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: MIVDDXMSTKYDPY-NTISSMGPSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 393.41, ALogP 3.17, HBA 4, HBD 1, PSA 68.45, QED 0.85
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C(C)C)cc3)C[C@@]21C
InChIKey: GLUFOYQUUUJVJA-XVFXGUTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 473.7, ALogP 6.51, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3OC)c2cc1OC
InChIKey: ZGXWESWTLKSMQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 534.51, ALogP 5.87, HBA 7, HBD 1, PSA 95.98, QED 0.3
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2Cl)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: BUOFNCUBSXQLEX-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.9, ALogP 4.83, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H](C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1
InChIKey: NOJXJFRXOZTARD-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 321.4, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): CCCCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: KLZMQSDJRRNGOC-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.96, ALogP 6.53, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccc(F)cc2)n1
InChIKey: NUQBJGMKSYEDBZ-LGIRGXTLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (241 to 356 residues) (unknown origin) by fluorescence polarization-based competition assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 614.68, ALogP 2.05, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): CC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)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)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: MBJDYYXEVWKFKG-GVCXRHDGSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 1639.93
Compound (SMILES): O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)C1CCCCC1
InChIKey: JXCKMVKUCTUQFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.44, ALogP 5.14, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): COc1ccccc1OCCNC[C@H]1OCCO[C@@H]1c1ccccc1
InChIKey: WGMAYNSCDQSFFQ-WOJBJXKFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): Nc1nc2c(nc(Br)n2C[C@@H](CO)OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: SSHSIUPMQNBIBM-YFKPBYRVSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human N-terminal His6-tagged HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.14, ALogP -0.98, HBA 8, HBD 5, PSA 176.58, QED 0.28
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(C(O)C(F)(F)F)CC3)cc2O1
InChIKey: JVOOIOZXYFXQJZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 489.5, ALogP 3.83, HBA 7, HBD 2, PSA 91.99, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: UCBIQZUJJSVQHL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 427.53, ALogP 3.58, HBA 4, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AGRCWMNPRAQACR-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.49, ALogP 6.12, HBA 5, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): O=C(NO)C(c1ccc(-c2ccncc2)cc1)c1ccccc1F
InChIKey: QRPYNZCZDKZUNW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) using Boc-Lys-TFA as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 322.34, ALogP 3.53, HBA 3, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): COc1ccc(C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2C)cc1
InChIKey: WEUZHCPYJDGQKN-AYSIYUGUSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by Cornish-Bowden plot analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1863.3
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3C(F)(F)F)cc2)cc1CC(=O)O
InChIKey: GVOZDCQZMCBVAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 669.62, ALogP 7.93, HBA 6, HBD 1, PSA 86.35, QED 0.14
Compound (SMILES): Cc1cccc(C)c1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIKey: KJMZPIPMPOYAEK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.82, ALogP 1.89, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1
InChIKey: VPNVFLJQOPGSPE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 415.85, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: HADVXTHMAAEMOF-IWGXHTPESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1657.92
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(F)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: JVUBERRMWLPOID-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 478.47, ALogP 4.56, HBA 7, HBD 2, PSA 117.97, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: DUFOBIUFQMAPTN-BLDSMTOWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 2967.68
Compound (SMILES): O=C1C(O)=C(Nc2ccccc2Cl)C(=O)c2ccccc21
InChIKey: QSUMXMNYTTXIMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 299.71, ALogP 3.6, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DQRUVQUAXGZPRL-FOKLQQMPSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 416.33, ALogP 6.23, HBA 5, HBD 0, PSA 38.89, QED 0.29
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(N3CCSc4ncccc43)s2)CC1
InChIKey: DMNAJFUNAJUREZ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.6, ALogP 2.75, HBA 7, HBD 1, PSA 51.71, QED 0.73
Compound (SMILES): Cc1nc(-c2csc(S(N)(=O)=O)c2)no1
InChIKey: WSYKOUVIKYOXFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 245.28, ALogP 0.75, HBA 6, HBD 1, PSA 99.08, QED 0.84
Compound (SMILES): Clc1ccc(OCCCOCCCN2CCCCCC2)cc1
InChIKey: JGFWTZPEFKPIHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellmans method
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.88, ALogP 4.39, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1c(CC(=O)NC2CCCCC2)c2cc(Cl)ccc2n1CCN1CCOCC1
InChIKey: OTWSBIIMQVRWDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.98, ALogP 3.93, HBA 4, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccc(F)cc2F)C4)c(Br)c1
InChIKey: VYDDTNRJDAAQTG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 551.44, ALogP 5.53, HBA 6, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: XPULPVUOUDRKNB-SAEWTEAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells measured after 20 mins by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 468.52, ALogP 5.95, HBA 2, HBD 2, PSA 56.33, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIKey: NZIBTXKFKUORFB-MRXNPFEDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.89, ALogP 3.72, HBA 5, HBD 1, PSA 76.98, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: VSEUBSIOCPHOEN-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 314.32, ALogP 1.99, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): CCn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: YCKYDFQACFOFJA-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.89, ALogP 3.64, HBA 8, HBD 2, PSA 97.86, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1)c1ccc(Br)cc1
InChIKey: CBORGOMEXDFMRJ-RUZDIDTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 567.57, ALogP 8.06, HBA 2, HBD 1, PSA 32.34, QED 0.23
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1c[nH]c2cccnc12
InChIKey: AOGRUGIWISIXLO-AREMUKBSSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 535.99, ALogP 5.05, HBA 5, HBD 2, PSA 108.05, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)(C)C
InChIKey: MFQXNLCWGLUVFN-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 363.44, ALogP 3.49, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): CC(c1cc(OC(=O)N2CCCCC2)c2ncccc2c1)N(C)C
InChIKey: HXTXWUVDAWFWLW-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 327.43, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.86
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C2CC2)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: SACMDWDAYDDGHH-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 601.67, ALogP 4.8, HBA 11, HBD 5, PSA 183.87, QED 0.11
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](Nc2ncccc2N)[C@H]1NC(C)=O
InChIKey: OZSJOJZTMXIPQJ-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) Neuraminidase using MU-NANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence based assay relative to control
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.46, ALogP 1.94, HBA 6, HBD 4, PSA 126.57, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CNCC3(C2=O)C(c2ccc(OC)cc2)C(Cc2c[nH]c4ccccc24)NC32c3ccccc3C3N=c4ccccc4=NC32)cc1
InChIKey: QLNOCOVIFZTMQP-UQRQXUALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 711.87, ALogP 6, HBA 7, HBD 3, PSA 100.1, QED 0.18
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(Cl)c(F)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZAYPPUACDDVUGC-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 507.01, ALogP 2.47, HBA 7, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): CN(CCCC(F)(F)F)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: YRSVLSCPNHQEEK-IRJFHVNHSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 534.65, ALogP 3.91, HBA 6, HBD 1, PSA 95.75, QED 0.49
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)c4ccccc4F)O[C@@]3(C)[C@H]1C2
InChIKey: QMDYWHDGGMODBY-NGMJRVLVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 371.26
Compound (SMILES): N=C(N)NCCC(N)(CCCCB(O)O)C(=O)O
InChIKey: BAWLTCZLPKUBLV-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human arginase 1 using L-arginine as substrate measured after 60 mins in presence of manganese chloride by o-phthaldialdehyde/primaquine diphosphate reagent based colorimetric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 260.1
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CC5(CCCCC5)CC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: JTKHZHDPXJBJRV-LOSJGSFVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.72, ALogP 3.92, HBA 7, HBD 0, PSA 108.82, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: VJIXVSWXFJDMJM-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.66, ALogP 4.9, HBA 6, HBD 0, PSA 80.36, QED 0.51
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: VZMILQLVOLOSCG-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.67, ALogP 7.99, HBA 3, HBD 1, PSA 63.24, QED 0.22
Compound (SMILES): CCN(CC)c1cc(-c2ccncc2Cl)nc2cnccc12
InChIKey: XFEPODGGTULWNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 312.8, ALogP 4.19, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: CJLYSVHXDHBDEJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.52, ALogP 4.54, HBA 6, HBD 2, PSA 81.07, QED 0.43
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)ccc2F)C3)CC1
InChIKey: WFASLRWLASJHCY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 383.43, ALogP 1.72, HBA 6, HBD 1, PSA 72.8, QED 0.81
Compound (SMILES): C=CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIKey: JQFLMZRJDUGCLV-DLBZAZTESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.47, ALogP 2.81, HBA 5, HBD 2, PSA 65.95, QED 0.68
Compound (SMILES): Cn1c(C(=O)Nc2ccc(C(=N)N)cc2)nc2ccccc21
InChIKey: ZLCADWNTNSCYRR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 2.11, HBA 4, HBD 3, PSA 96.79, QED 0.51
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(C(F)(F)F)nn4)CC3)c2[C@H](C(F)(F)F)[C@@H]1O
InChIKey: DECRXYBULUMCHO-AAEUAGOBSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1
InChIKey: CDDJMEDWZMPIRW-XCBNKYQSSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 14170 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.12
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(C)c2)c(CCO)cn1
InChIKey: HQFPTASIEPQWFA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.33, ALogP 1.86, HBA 5, HBD 3, PSA 96.37, QED 0.78
Compound (SMILES): CCCCC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(C)=O)OC(C(=O)O)=C[C@@H]1O
InChIKey: JPVQMZNIQVEWTK-CSDXBVQQSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.44, ALogP -1.12, HBA 7, HBD 6, PSA 165.42, QED 0.27
Compound (SMILES): CC(Oc1cc(-c2ccc(N3CCNCC3)cc2)cnc1N)c1cc(F)ccc1Cl
InChIKey: YOZSZWKOOHYQJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.92, ALogP 4.67, HBA 5, HBD 2, PSA 63.41, QED 0.62
Compound (SMILES): CCCCN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21
InChIKey: BVPKCYPAUDDAOW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.49, ALogP 3.18, HBA 5, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: GKYSYXOYQGXXJB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: WBDRYBBDSJKKDW-GZHRSTMSSA-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 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.41, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): COc1ccc(CCNc2c(-c3c[nH]c(C)n3)nc3ccc(Br)cn23)cc1OC
InChIKey: AIVBABSZLMTHNU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 3457 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.34, ALogP 4.47, HBA 6, HBD 2, PSA 76.47, QED 0.43
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: ROXRILBFJQYPNZ-KGLIPLIRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.32, ALogP 1.26, HBA 5, HBD 6, PSA 182.13, QED 0.16
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(SC)cc2)nc2ccc(Cl)cc12
InChIKey: SOFALWSQCOWKQW-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.04, ALogP 6.32, HBA 5, HBD 1, PSA 41.05, QED 0.29
Compound (SMILES): COc1ccnc(Nc2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)n1
InChIKey: JMXVAEVYAWHKCX-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.36, ALogP 1.65, HBA 7, HBD 2, PSA 103.17, QED 0.79
Compound (SMILES): O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: KFCBAFHCQAWIOK-LJAQVGFWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 546.64, ALogP 4.78, HBA 4, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIKey: KQUQKSCHNKINQQ-XVFXGUTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.69, ALogP 6.27, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(C)cc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIKey: GVFWNRTYFOMWGL-DOEKTCAHSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 563.6, ALogP 6.3, HBA 6, HBD 1, PSA 83.09, QED 0.34
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2[C@@H]1OCC2(F)F
InChIKey: RWLYKIWWXMZEIF-TXPKVOOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 431.37, ALogP 2.31, HBA 7, HBD 2, PSA 122.62, QED 0.77