lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1
InChIKey: RISFMHAOBBKPJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.47, ALogP 3.79, HBA 5, HBD 1, PSA 78.25, QED 0.68
Compound (SMILES): COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1CNc1cccc(F)c1
InChIKey: XGOUQOKHGQLMRH-VVAOOJQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 648.39, ALogP 6.94, HBA 5, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): COCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: OPHSZSZDICRBPP-MRXNPFEDSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.54, ALogP 4.14, HBA 8, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: PBSUMDGOTJCMDX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.76, ALogP 5.89, HBA 4, HBD 0, PSA 60.93, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cn(-c3nc(C(=O)O)cs3)nc2-c2cccc(-c3ccccc3)c2)cc1
InChIKey: WDXUYQTYTRACEI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.59, ALogP 4.75, HBA 8, HBD 3, PSA 140.2, QED 0.28
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cccnc1)C(=O)O
InChIKey: FZFHXYLTPQLHFM-PEHGTWAWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.21, ALogP 0.14, HBA 5, HBD 4, PSA 133.74, QED 0.54
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(C3CC(O)=Nc4[nH]nc(C)c43)cc2)c1
InChIKey: KVBOCAZZUXCBCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 33849 nM (pChEMBL 4.46999979019165)
Descriptors: MW 393.42, ALogP 4.93, HBA 3, HBD 4, PSA 102.4, QED 0.51
Compound (SMILES): Cc1ccc([C@H](C)N2CC[C@](CCC(N)=O)(c3ccc(F)cc3)OC2=O)cc1
InChIKey: HFORRWJJJMFERI-KSFYIVLOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 384.45, ALogP 4.2, HBA 3, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: FRMYHFABGOUZJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.45, ALogP 4.74, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Cc1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-IBGZPJMESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): COC(=O)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: ARTZOKHMSBGQSE-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.38, ALogP 0.51, HBA 8, HBD 0, PSA 93.45, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCN(C)CC1
InChIKey: CVVUBZKRYRLUIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 660.82, ALogP 6.17, HBA 7, HBD 3, PSA 115.78, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: ZYQSUKWJMFEFFA-PKXQUSJVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 586.17, ALogP 5.32, HBA 5, HBD 3, PSA 113.6, QED 0.23
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3cccc4ccccc34)n2)CC1
InChIKey: ZJCMJVPWMYOZEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.43, ALogP 1.95, HBA 6, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: KLPJXVZUPFKBDU-XMMPIXPASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.67, ALogP 4.69, HBA 9, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMHLIYLAFZGSSP-LTHYPCQCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1705.97
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2Cl)c1
InChIKey: FOVUYWGGUYNFBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.85, ALogP 6.74, HBA 3, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccc(O)cc12
InChIKey: OLMHRSLUDJARDO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human liver microsomes CYP1A1 expressed in Escherichia coli DH5alpha coexpressing NADPH-P450 reductase using 7-ethoxyresorufin O-deethylation as substrate in presence of NADPH by UV absorbance analysis
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 303.32, ALogP 2.81, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC3(COC3)C2)c1O
InChIKey: LTRVUPGTGMLLPH-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.92, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(Cl)cc4)CC3)cc2F)c1Cl
InChIKey: QOTHZHBLOHGCGV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 475.31, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: ITWIMBKMBWSSTD-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.98, ALogP 5.43, HBA 5, HBD 2, PSA 92.01, QED 0.44
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21
InChIKey: VXXXPCKZPJGNGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.38, ALogP 2.21, HBA 5, HBD 1, PSA 91.96, QED 0.79
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc(C)cc2)c1
InChIKey: FXMSEGHUPSBVNO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.33, ALogP 2.8, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIKey: YOONBDLHESLRCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.37, ALogP 3.15, HBA 4, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: JNNSOGDGPPJJGF-CQSZACIVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 380.43, ALogP 2.09, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: SWRJANJAYCBSIK-VQIMIIECSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512, ALogP 5.08, HBA 6, HBD 2, PSA 94.31, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C2CCN(S(=O)(=O)C3CC3)CC2)cc1)N1Cc2ccc(F)cc2C1
InChIKey: JDVIMWSWXOMVEP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 443.54, ALogP 4.05, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(CC6CC6)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: MQQWUSICUOGGBD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.61, ALogP 3.67, HBA 7, HBD 0, PSA 70.79, QED 0.39
Compound (SMILES): O=P(O)(O)C(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: PSMSNMUHUCPIQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 608.84, ALogP 5.88, HBA 4, HBD 2, PSA 104.14, QED 0.26
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: PBRTXVPCMZIRCX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.53, ALogP 1.04, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2cccc(C#N)c2)CC3)nnc1-c1ccccc1
InChIKey: VDNJPDREVJLHKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 486.69, ALogP 5.22, HBA 7, HBD 0, PSA 60.98, QED 0.34
Compound (SMILES): CCc1nc(C)c(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)s1
InChIKey: CETPZOSYXGFENC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.43, ALogP 5.37, HBA 6, HBD 1, PSA 50.28, QED 0.53
Compound (SMILES): COc1cc2nccc(NCCN3CCC(COc4ccc5c(NCCCc6ccccc6)ncnc5c4)CC3)c2cc1OC
InChIKey: IRQFLTMEMQDPGD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 606.77, ALogP 6.44, HBA 9, HBD 2, PSA 93.66, QED 0.14
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-UITJAXEYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1814.26
Compound (SMILES): NS(=O)(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: GPYUSYNKDNQBNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.56, ALogP 3.98, HBA 7, HBD 3, PSA 135.78, QED 0.32
Compound (SMILES): Cc1cccc(NCCCn2ccnc2)c1-c1ccc(F)cc1
InChIKey: NKQIMXQADGWWMS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OCC)c1)O2
InChIKey: NORFRKRCIQFVJD-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 326.35, ALogP 3.81, HBA 5, HBD 1, PSA 64.99, QED 0.85
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(/C=C/c2ccccn2)cc1
InChIKey: MSOCXYZPEXKTBU-XTZACADRSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 523.66, ALogP 6.19, HBA 6, HBD 1, PSA 63.05, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: CXEXQQMMFCHCTC-HYROADNPSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1082.28
Compound (SMILES): COc1ccc(C/N=C(\N)N=C(N)N)cc1.Cl.Cl
InChIKey: WXZPSZIQYUWBLS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.26, ALogP 0.2, HBA 3, HBD 5, PSA 107.01, QED 0.37
Compound (SMILES): CCN(CC)CCCCNc1nc(/C=C/c2c(Cl)cc(Cl)cc2Cl)nc2ccc(N)cc12
InChIKey: FTWADUBYNROWIH-CSKARUKUSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.88, ALogP 6.88, HBA 5, HBD 2, PSA 67.07, QED 0.24
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: SWKNMXYCUSMXEK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3ccc(F)cc3c2=O)c1
InChIKey: GEYCFAWJGOLHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 351.38, ALogP 1.46, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1
InChIKey: XPIHPLVWOUDMPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 445.41, ALogP 3.78, HBA 8, HBD 2, PSA 98.89, QED 0.49
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: IPCZOFVPJIRWGR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 504.64, ALogP 3.97, HBA 9, HBD 4, PSA 126.99, QED 0.38
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(F)c3O)cc12
InChIKey: VVMFTDMSORZANW-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 454.51, ALogP 5.59, HBA 5, HBD 4, PSA 94.06, QED 0.27
Compound (SMILES): COc1cccc(Nc2cc(-c3cccc(Br)c3)nc3c2C(=O)NCC3)c1
InChIKey: DZBKKACXTUJXJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.3, ALogP 4.55, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: SJXNPGGVGZXKKI-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.47, ALogP 7.41, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCOCCCCc2ccccc2)C1
InChIKey: HEHAZZLOEUQBDS-MUUNZHRXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 709.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.72, ALogP 6.11, HBA 5, HBD 1, PSA 48.19, QED 0.23
Compound (SMILES): O=C1Cc2cc(NC(=O)C[C@]3(O)CC[C@@H](Cc4ccccc4)CC3)ccc2N1
InChIKey: DONFPHULRWNWMV-LBEPJEHYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.47, ALogP 3.67, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GCCXQFZGJUSAIT-UGKGYDQZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1cccc(C)c1
InChIKey: KRHJRRGRZABDAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.34, ALogP 5.12, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C(=O)O)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1.Cl
InChIKey: ZYXGNWFEDPLFDH-BTUSCWCXSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 2.89, HBA 4, HBD 2, PSA 99.6, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C1(CC1CNC(C)=O)C(=O)N2C
InChIKey: LUNWUHNKUBTAEO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of QR2 (unknown origin) using MTT and NMeH as substrates
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 274.32, ALogP 1.07, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C)s4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: PZSHUFVSJWQTSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 476.57, ALogP 2.78, HBA 9, HBD 1, PSA 122.61, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PMEGRJGJNGWVMH-SMTGLJCTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1457.71
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: ZKJVYFGMTHOOKX-LHKMKVQPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 635.59, ALogP 3.08, HBA 6, HBD 5, PSA 114.29, QED 0.11
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(F)C(=O)NO)cc2)c2ccccc2n1
InChIKey: RWCDLIMVIHXPPI-FYYLOGMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.53, ALogP 3.17, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCN(C)C
InChIKey: NMTRIESBYMZKEO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of Fluormone VDR Red binding to human VDR LBD expressed in insect cells assessed as binding ability by fluorescence polarization assay
Measurement: IC50 = 51.31 nM (pChEMBL 7.289999961853027)
Descriptors: MW 479.71, ALogP 5.12, HBA 4, HBD 2, PSA 57.5, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIKey: QNIKWNNEVISCTO-WSZRMNBISA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): Cc1ccccc1CNc1nc2nc(C)c(Cl)c(C)n2n1
InChIKey: PYPJYPYLRMNJIF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.78, ALogP 3.32, HBA 5, HBD 1, PSA 55.11, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: PFCVWXAGCYCOIQ-SFHVURJKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.43, ALogP 3.68, HBA 5, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): Cc1cccc(F)c1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIKey: HUQANINOPZFOMT-KKSFZXQISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.5, ALogP 5.4, HBA 5, HBD 1, PSA 65.37, QED 0.55
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: QUOKUKGZROFBOK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.67, ALogP 6.58, HBA 5, HBD 1, PSA 74.82, QED 0.25
Compound (SMILES): CCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: BHJRQNZCMSQRRY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 308.38, ALogP 3.44, HBA 3, HBD 1, PSA 65.09, QED 0.58
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCNCC3)nc12
InChIKey: HTXIMVGBKIQCLG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 273.3, ALogP -0.29, HBA 4, HBD 3, PSA 104.11, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2)cc1CS
InChIKey: OJGNJYVRHUYKQS-UHFFFAOYSA-N
Target: DNA cross-link repair 1A protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PJP8
Assay: Inhibition of human DCLRE1A
Measurement: IC50 = 247000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 244.31, ALogP 3.48, HBA 2, HBD 2, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(C(F)(F)F)c3)cc2O)n1
InChIKey: FZRPUNZRTNIKIY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): CC(C)C[C@H]1C[C@@H](C(N)=O)[C@]2(C(=O)Nc3ccccc32)N1C(=O)c1ccccn1
InChIKey: PHXGXNCQKJHHAC-KHJUTWJGSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 2.29, HBA 4, HBD 2, PSA 105.39, QED 0.83
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: HTGUUUGYJLAXFV-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.45, ALogP 2.18, HBA 8, HBD 1, PSA 123.2, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4cccs4)c3)cc1CC2
InChIKey: BTTNOHSIIOZGKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 485.54, ALogP 5.31, HBA 5, HBD 3, PSA 101.29, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIKey: AETLKLUDKQFMIE-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.4, ALogP 3.79, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): Fc1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1
InChIKey: NPQVPBSFTKGECX-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.99, ALogP 4.99, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): O=C(CC1c2cccc(F)c2N=C(N2CCN(CCN3CCCC3)CC2)N1c1ccc(C2CCCCC2)cc1)NCc1ccc(F)cc1
InChIKey: MLJATNOQNVVZNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.85, ALogP 6.98, HBA 6, HBD 1, PSA 54.42, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCBr)n2)cc1
InChIKey: FPMRQGIYYXZLHV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.12, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): O=C1NCCc2nc(-c3cccc(-c4cccc(O)c4)c3)cc(Nc3cccc4ncccc34)c21
InChIKey: BUWUSUNGGWBCBV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.52, ALogP 5.7, HBA 5, HBD 3, PSA 87.14, QED 0.32
Compound (SMILES): COc1ccc(CCc2cc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: OZNGBFKJMOZUDI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.59, ALogP 5.04, HBA 6, HBD 0, PSA 52.66, QED 0.37
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1.Cl
InChIKey: DJKUHROUHJAMHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 396.43, ALogP 1.54, HBA 8, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCCC(=O)O)cc3)ccc12
InChIKey: CVCOQEOZBAXHMY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.44, ALogP 4.8, HBA 4, HBD 1, PSA 68.01, QED 0.53
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4F)cc23)CC[C@]1(C)N
InChIKey: UXGFDBCIDTZXGM-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)c(C)c1
InChIKey: WEDQYVGVENZPCA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 99.3 nM (pChEMBL 7)
Descriptors: MW 521.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.49, QED 0.49
Compound (SMILES): COC(=O)[C@@H](CO)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: MXUNLZKYHDYBDE-OAQYLSRUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.59, ALogP 2.64, HBA 10, HBD 4, PSA 154.59, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: BSBXOIWTBKCTIX-OOENKDQZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1741.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: MOBLYRFFBQZZKA-DGWCAWEPSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 494.5, ALogP 0.57, HBA 9, HBD 5, PSA 167.03, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC2CCCN(Cc3ccccc3)C2)nc2ccc(Cl)cc2c1O
InChIKey: GELQJOQQFGAGAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 409.92, ALogP 4.3, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): CCCCCCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1c[nH]c2ccccc12
InChIKey: MLLNAYHUDYUGTJ-HKBQPEDESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.77, ALogP 5.59, HBA 5, HBD 3, PSA 103.53, QED 0.15
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
InChIKey: FUFBVMPZZRRKEV-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.44, ALogP 4.17, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCN(CCN3CCCC3)CC2)N1c1ccc(-c2ccccc2)cc1)NCc1ccc(F)cc1
InChIKey: BIODDABJQKPLQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.81, ALogP 6.46, HBA 6, HBD 1, PSA 54.42, QED 0.23
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cccc(COc4cc(OS(=O)(=O)[O-])cc5oc(-c6ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c6)c(OS(=O)(=O)[O-])c(=O)c45)n3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GLHRTQDLXZCMJY-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1348.11
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: OOBRRWIPDXHHRZ-RSONZMNVSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin by fluorescence anisotropy based method
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1609.75
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCOC2)cc1F
InChIKey: CQELORVDHHELML-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): Cc1cccc(CNC(=O)n2cnc3ccccc32)c1
InChIKey: OMQPMILOBSTJJA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 265.32, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: IIWSPLVNLHLZJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 509.53, ALogP 4.45, HBA 6, HBD 1, PSA 76.1, QED 0.42
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: BEGUUUREXLEBPQ-YTMVLYRLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.05, ALogP 5.19, HBA 4, HBD 2, PSA 84.5, QED 0.24
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(P(=O)(O)O)cc2)C1)c1cccc2ccccc12
InChIKey: FLHSSKOAZGVSQH-AEFFLSMTSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 396.43, ALogP 3.57, HBA 3, HBD 3, PSA 72.8, QED 0.58
Compound (SMILES): COc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: FCLSWJMBVIEIAE-HAAWTFQLSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 4.17, HBA 3, HBD 0, PSA 21.7, QED 0.8