lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](NC(=O)C4(C(F)(F)F)CCC4)C(O)(O)[C@]23N1
InChIKey: XYQBMTXAQVNHCL-NDPIOBCDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.38, ALogP -2.71, HBA 6, HBD 9, PSA 176.82, QED 0.22
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: XZGRXFCVHBOVSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Histone Methyl Transferase Assay: The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those skilled in the art. For example, in vitro histone methyl transferase assays may be conducted with a relevant purified histone methyl transferase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of EZH2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 350 nM of histone peptide substrate (ATKAAR-K(Me2)-SAPATGGVKKPHRYRPG-GK(Biotin), 500 nM S-[methyl-3H]adenosyl-L-methionine (55-85 Ci/mmol), 50 mM Tris-HCl (pH 9.0), 50 mM NaCl, 1 mM dithiothreitol, Tween-20 at 0.01% and fatty-acid free bovine serum albumin at 0.01%, and recombinant EZH2-641F complex (EZH2 Y641F/EED/SUZ12/RbAp48/AEBP2) at 5 nM (≧98% purity, BPS Bioscience) or 15 nM (50% purity, in-house). Reaction mixtures were incubated at room temperature for 3 hours, and the reactions were terminated by 0.005% poly-L-lysine solution in 20 mM Tris-HCl (pH 7.5) and 150 mM NaCl. Reaction products were captured by binding to strepavidin-conjugated imaging beads. Incorporation of radioactive methyl group into the histone peptide substrate was determined in Leadseeker (GE Healthcare) by means of scintiallation proximity assay.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 612.82, ALogP 5.31, HBA 6, HBD 2, PSA 86.9, QED 0.34
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(CCC(F)(F)F)cc2)CC1
InChIKey: BQIBDBXPQMXWPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.5, ALogP 4.52, HBA 3, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): CCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: IYOLTUMKGMSVMI-CCEZHUSRSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.41, ALogP 4.8, HBA 2, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(CCNc2nn3c(=O)cc(CC)nc3s2)CC1
InChIKey: YDEMKZFQFBBTBK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 0.9, HBA 9, HBD 1, PSA 92.07, QED 0.8
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: UDVOCMOLPIKPKJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 640.21, ALogP 6.64, HBA 10, HBD 1, PSA 107.81, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(OCc2cccc(-c3cccc(OCC4CC4)c3)c2)cc1F
InChIKey: ISFUVRZKQPVJMG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.45, ALogP 5.32, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc3cccccc2-3)CC1
InChIKey: PYAKQNQDNPIVSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 2.13, HBA 2, HBD 1, PSA 63.4, QED 0.92
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3c(c2)c2ccccc2n3CC)[C@H]1NC(C)=O
InChIKey: PLDRZAKHURJZGR-HNPKZYAISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 491.63, ALogP 4.77, HBA 5, HBD 3, PSA 92.59, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(F)c(C#N)c2)ccc1Oc1c(C(F)(F)F)ccn(Cc2n[nH]c(=O)n2C)c1=O
InChIKey: FZHMIXCGXWQLJP-UHFFFAOYSA-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
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 499.42, ALogP 4.12, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: JNGDUZQDJBKHEY-IIWDRSKOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1296.62
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc3c2n1C1CCOCC1
InChIKey: FJGSUWARZOVMST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 428.32, ALogP 5.92, HBA 5, HBD 1, PSA 60.17, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)c(/N=N/c3ccc(Br)cc3)c2-c2ccccc2)cc1C
InChIKey: ZQTFNAWIGYBZEX-QNEJGDQOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 507.44, ALogP 9, HBA 4, HBD 0, PSA 42.54, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDRLQMSTWJRCMI-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14.66 nM (pChEMBL 7.829999923706055)
Descriptors: MW 575.48, ALogP 5.03, HBA 10, HBD 2, PSA 141.15, QED 0.35
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)C1
InChIKey: LEAYXVZYEKYZLP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.38, ALogP 3.47, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIKey: XJGOWQKCDBZTCD-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 512.53, ALogP 5.37, HBA 5, HBD 1, PSA 71.89, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1c(O)nn2ccccc12
InChIKey: FRBGKGJFRODAFN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.38, ALogP 3.63, HBA 6, HBD 2, PSA 84.45, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VVTHZXYDOJRTPR-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 339.4, ALogP 1.98, HBA 4, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1C1CC1
InChIKey: QCNANRVHOSQOHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 4.77, HBA 4, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): [11CH3]Oc1ccc(Cc2cn[nH]c2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: CCLBPIKWQKSPNY-BJUDXGSMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 1, PSA 93.94, QED 0.58
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C[C@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-HLRQEUIKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCOC(=O)Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: GYWITUVXYLEZTD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 809.72, ALogP 7.42, HBA 12, HBD 0, PSA 137.94, QED 0.09
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccc(O)c(Br)c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1cccc(Cl)c1
InChIKey: BTXOWANNFRKHDF-JPYDVTDNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1128.48
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1ccnn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: JFWOJVPZYQKWBO-MBSDFSHPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 404.51, ALogP 4.12, HBA 5, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OCC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: DEJULSHQAMEKHI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 618.16, ALogP 5.61, HBA 7, HBD 1, PSA 90.48, QED 0.28
Compound (SMILES): C=CC(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC
InChIKey: MWGLCAOXFXZTIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells using kinase substrate 22 incubated for 30 mins in presence of ATP
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 408.22, ALogP 4.92, HBA 6, HBD 1, PSA 73.34, QED 0.28
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3)n2)[nH]c(C)c1C(C)=O
InChIKey: GSMRYQUEJCTMHR-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 318.45, ALogP 2.62, HBA 5, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): C#Cc1nc(/C=C/C(=O)NO)cs1
InChIKey: VOXHDCXFXXBRDV-ONEGZZNKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 194.22, ALogP 0.64, HBA 4, HBD 2, PSA 62.22, QED 0.31
Compound (SMILES): O=C([O-])C1CN(Cc2ccc(-n3cc(-c4ccc(Br)cc4)nn3)cc2)C1.[Na+]
InChIKey: VLUBNPLXYCEYNF-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.28, ALogP 3.21, HBA 5, HBD 1, PSA 71.25, QED 0.7
Compound (SMILES): Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: RAOOCPZTQGMXMH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.42, ALogP 4.73, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2cc(CNc3ccccc3)n(C3CCCC3)c2n1
InChIKey: BWQRKGAZIQZVFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 594.81, ALogP 6.13, HBA 9, HBD 2, PSA 73.72, QED 0.24
Compound (SMILES): CN(C)CCCNC(=O)c1nc2c(N3CCc4cc(F)ccc43)ncnc2s1
InChIKey: CYFVVHXJLAKHJY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.48, ALogP 2.6, HBA 7, HBD 1, PSA 74.25, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCCC4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: JPRGESKHQMKMRQ-SPLQCWDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 447.57, ALogP 3.52, HBA 8, HBD 3, PSA 109.06, QED 0.5
Compound (SMILES): C[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: VLNRSUAORHNLOW-AQMNXNADSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 632.65, ALogP 0.9, HBA 14, HBD 5, PSA 181.03, QED 0.19
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCCCC3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: YZBODLLOYFPXDM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 634.15, ALogP 8.22, HBA 7, HBD 4, PSA 99.17, QED 0.16
Compound (SMILES): NOCc1cc2ccccc2s1
InChIKey: ITLFSJUWNGPMKH-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 179.24, ALogP 2.29, HBA 3, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(CCCO)CC3)c2)C1
InChIKey: RTWQAEMTIFAFDU-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 human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 452.6, ALogP 2.82, HBA 6, HBD 1, PSA 59.49, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(CNCc2ccccc2)cc1
InChIKey: HPDCYUTYBXNNNV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.31, ALogP 2.1, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: VZKDIFHYZBRTOT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.87, ALogP 6.64, HBA 7, HBD 2, PSA 71.96, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CC(=O)NCCO
InChIKey: AZUHLLUJTZMKMH-XBZUYWNMSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.6, ALogP -0.91, HBA 8, HBD 7, PSA 195.87, QED 0.16
Compound (SMILES): CC(=O)N1CCC(c2cc3c(-c4ccc(=O)n(C(C)C)c4)ccnc3[nH]2)CC1
InChIKey: PAUYYBCIBSAKEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.48, ALogP 3.7, HBA 4, HBD 1, PSA 70.99, QED 0.76
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Sc1ccccc1
InChIKey: WFAGJJMIEKYDJC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O
InChIKey: QUIVJQHNUZXPEF-NLFFAJNJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 506.65, ALogP 4, HBA 8, HBD 3, PSA 112.5, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H](Oc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: BGXFGYZGXIXTCT-ZDUSSCGKSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 286.33, ALogP 1.86, HBA 4, HBD 1, PSA 71.11, QED 0.93
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
InChIKey: VVRJJQVKZCGPSG-STFFIMJZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 577.65, ALogP 4.77, HBA 6, HBD 3, PSA 150.45, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1
InChIKey: BVMGTXUXACYHKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 as substrate in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 553.6, ALogP 4.35, HBA 10, HBD 2, PSA 144.42, QED 0.15
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccncc3)c2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1cccc(NC(=O)c2ccncc2)c1
InChIKey: KELBLERTZGHUSW-LJEIBCANSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 4.48, HBA 8, HBD 2, PSA 114.91, QED 0.35
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)oc12
InChIKey: LOYFOTADFASOER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 490.56, ALogP 4.53, HBA 8, HBD 3, PSA 115.06, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(CCOc2ccc(-c3ccn[nH]3)cc2)CC1
InChIKey: NSXCTRGQFUHWLE-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 344.42, ALogP 2.23, HBA 5, HBD 1, PSA 70.69, QED 0.87
Compound (SMILES): CCC[C@H]1N(C(=O)c2cc(F)ccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: JDAHPHPLYNIVNI-NSJVFKKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 731.73, ALogP 6.87, HBA 7, HBD 1, PSA 82.55, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: WRYMUMJFNQIFJY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 637.52, ALogP 5.65, HBA 8, HBD 3, PSA 128.89, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cnc2ccccc2c1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2CC
InChIKey: IKWBBSGKUWLKDN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 590.47, ALogP 6.82, HBA 8, HBD 2, PSA 107.37, QED 0.19
Compound (SMILES): Clc1cccc(Cn2ccc3c(N4CC5(COC5)C4)nc4ccccc4c32)c1
InChIKey: FYVGICUPJGLOLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 2243 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.89, ALogP 4.73, HBA 4, HBD 0, PSA 30.29, QED 0.51
Compound (SMILES): COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
InChIKey: MXDCACLUETVZNL-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.57, ALogP 2.44, HBA 8, HBD 1, PSA 93.72, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCCO1
InChIKey: AXRZDEGVEPTORD-KBPBESRZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 303.12
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)c(OC)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QAVKLKFCNSQFCX-MQGJPIDWSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 648.71, ALogP -0.62, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): COC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1
InChIKey: IXTPRUYZLOETSJ-TWJOJJKGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 651.07, ALogP 2.34, HBA 7, HBD 6, PSA 203.99, QED 0.11
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2C(F)(F)F)[C@H]1NC(C)=O
InChIKey: DUVZYEDEVIMYPB-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 1989.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.61, ALogP 5.39, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1n[nH]c2ccc(NS(=O)(=O)CCCCF)cc12
InChIKey: AHVAAGWAEHSRBU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.34, ALogP 2.36, HBA 3, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C(F)(F)F)nc31)OC(C)(CCO)CC2C=C(C)C
InChIKey: ZYRMKEXZGMEFEN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.44, ALogP 4.41, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: UBACXUKBTJKWLY-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 711.64, ALogP 7.6, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): O=C(NC(=S)Nc1cc(Br)ccc1Br)C12CC3CC(CC(C3)C1)C2
InChIKey: DSRBZKRTLHORFU-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 8339 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.25, ALogP 5.24, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)CCC/C1=C\C=C\c1ccco1
InChIKey: SHPLADCLSRWYLI-ZOFYMTOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Cruzaine using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured for 10 mins by spectrophotometry
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 306.36, ALogP 5.21, HBA 3, HBD 0, PSA 43.35, QED 0.73
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCC2(CCNC2)C1.Cl
InChIKey: DCFDKWPVPUVWAA-DMBQBDDKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 610.8, ALogP 4.85, HBA 6, HBD 2, PSA 93.8, QED 0.36
Compound (SMILES): COc1cccc(NC(=O)c2cn3c(nc4ccccc43)c(N)n2)c1
InChIKey: DOSISOPJJVBDBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 333.35, ALogP 2.73, HBA 6, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1c(C(C#N)c2ccccn2)nc(SC(C)C)[nH]c1=O
InChIKey: ASHKUEYELFJAAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 9397 nM (pChEMBL 5.03000020980835)
Descriptors: MW 300.39, ALogP 2.63, HBA 5, HBD 1, PSA 82.43, QED 0.69
Compound (SMILES): CC(=O)OCC1Cc2c(cccc2-n2cccn2)-c2c(O)ccc(C)c21
InChIKey: DZIGHMLHUZUNIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 3.76, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): CCC(C)Sc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: XXPOPSMREFZKMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.37, ALogP 3.98, HBA 6, HBD 0, PSA 81.81, QED 0.24
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIKey: KVYDATVHXLQDFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 1564 nM (pChEMBL 5.809999942779541)
Descriptors: MW 390.37, ALogP 3.33, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CNC(=O)C(Nc1cc(C)nc2c(-c3ccccn3)cnn12)c1ccc(F)cc1
InChIKey: UWDFNWVULHDPTB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 390.42, ALogP 3.14, HBA 6, HBD 2, PSA 84.21, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Cl)c5)ccc43)co2)cc1
InChIKey: JXCTYPYGAYAMDH-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 478.9, ALogP 8.19, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: OQRYEPFIDRQUCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.6, ALogP 4.9, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-DABHTEOTSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-KBPBESRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): C[C@H](CCC(=O)NCCCOc1ccc(B(O)O)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QEDAGPUVYLQUHG-JVXSRPDKSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.59
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)OC(C)(C)C)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: HATZDQFMULXBFB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 556.59, ALogP 5.02, HBA 6, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2C2CC2)cc1
InChIKey: NUTPBGMPWZEWSO-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.39, ALogP 1.5, HBA 5, HBD 2, PSA 101.29, QED 0.83
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccc2ccccc2c1
InChIKey: YWBXTBMTRYKUCD-SFHVURJKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.42, ALogP 1.84, HBA 4, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)OC1(CCOCC1)NC2=O
InChIKey: FCXPEPAUFPZLRZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.46, ALogP 4.35, HBA 6, HBD 2, PSA 102.44, QED 0.56
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3cccc(C(F)(F)F)c3)c2)c2c(=O)[nH]cnc21
InChIKey: HZDUFBAHRRGFMI-LICLKQGHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 506.49, ALogP 5.11, HBA 6, HBD 2, PSA 116.46, QED 0.29
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2cccc(C(F)(F)F)c2)cc1OC
InChIKey: OOABYMBLTSLHBH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.53, ALogP 4.98, HBA 7, HBD 2, PSA 126.41, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: USQDNKJTXHBZRC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.45, ALogP 3.43, HBA 7, HBD 2, PSA 111.03, QED 0.67
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)O)cc3)c2)CC1
InChIKey: YIZUZKTZDLVSAQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 535.62, ALogP 6.69, HBA 5, HBD 2, PSA 91.34, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HTODWWXMZCRGHA-ZVLLIXQISA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 849.05, ALogP 5, HBA 6, HBD 4, PSA 157.02, QED 0.12
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cc(F)cc(OC)c4)cc3C)cc12
InChIKey: DLRMKPITDQZMBN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 562.55, ALogP 4.94, HBA 8, HBD 3, PSA 144.28, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1
InChIKey: PYQVLPHPXKRBBH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.82, ALogP 3.23, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): CS(=O)(=O)NCc1cccc(NC(=O)c2csc3ccccc23)c1
InChIKey: IPRWDDRGVGTVQW-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Inhibition of NFATC activity in HEK293T cells preincubated for 2 hrs followed by ionomycin/phorbol 12-myristate 13-acetate stimulation and measured after 4 hrs by luciferase reporter assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 360.46, ALogP 3.2, HBA 4, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: CCAKBASGLWLWPO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 842.83, ALogP 3.32, HBA 11, HBD 5, PSA 202.35, QED 0.1
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: HKGOMOBMGHVFKV-KUIGSFNJSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.56, ALogP 0.99, HBA 12, HBD 1, PSA 172.1, QED 0.32
Compound (SMILES): Cn1ccnc1Sc1ccc2c(c1)CCN(S(=O)(=O)c1ccc3c(c1)CCO3)C2
InChIKey: JQZXDQOQARRMCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.55, ALogP 3.25, HBA 6, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): COc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: WPPGBVWZGMDXKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.22, ALogP 2.09, HBA 6, HBD 0, PSA 91.04, QED 0.4
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: KECCUIFLNBVYNL-NTUHNPAUSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.37, ALogP 5.26, HBA 3, HBD 1, PSA 63.33, QED 0.51
Compound (SMILES): S=c1nc(-c2ccc3[nH]cnc3c2)[nH][nH]1
InChIKey: BIVVWJSWBJJLLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 217.26, ALogP 2.01, HBA 3, HBD 3, PSA 73.15, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIKey: KRBHVHJQPGHZAH-HOCLYGCPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.81, ALogP 3.23, HBA 6, HBD 2, PSA 89.28, QED 0.68
Compound (SMILES): O=c1oc2cc(-c3cnc4cccnn34)ccc2n1Cc1ccc(F)cc1
InChIKey: RQYCZBPBPCDGPZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49