lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(COc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: IKZSNMQGJATBAZ-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 4.55, HBA 6, HBD 1, PSA 81.51, QED 0.4
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC(N)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: NLJAYLBXLNJJFE-MHKGRQNNSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1745.64
Compound (SMILES): FC(F)(F)Oc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: DSHWUABDXNNPOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected sf9 cells using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 387.33, ALogP 3.07, HBA 7, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): CCC(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: GECGVADGXPWZOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.75, HBA 5, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(=O)n1O
InChIKey: ZPFLJEHOPGJBFK-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.35, ALogP 3.61, HBA 5, HBD 2, PSA 75.09, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4F)CC3)c2c1
InChIKey: JLWIDAKJUHQHIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.5, ALogP 5.48, HBA 2, HBD 1, PSA 22.27, QED 0.46
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CCC1
InChIKey: ZHYVMENMUIEWQH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 218.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.43, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(-c5cc(C)ncn5)ccc43)CC2)c(Cl)c1Cl
InChIKey: VNDSDKMMHFHLMN-CQHAJPFMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist at recombinant human GHSR1a expressed in HEK293 cells assessed as decrease in IP1 accumulation after 1 hr by IP1-d2-based HTRF assay
Measurement: EC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 562.55, ALogP 6.59, HBA 4, HBD 1, PSA 61.36, QED 0.36
Compound (SMILES): O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: MBXYBWRMUVCXEM-HHHXNRCGSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 6.03, HBA 4, HBD 0, PSA 47.36, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCC[C@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1
InChIKey: JSHYFCYPEAAONQ-KRWDZBQOSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.46, ALogP 4.23, HBA 6, HBD 1, PSA 92.59, QED 0.49
Compound (SMILES): CC(Oc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1
InChIKey: UQZWANPYQUOQKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.44, ALogP 4.82, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)s1)c1ccccc12
InChIKey: SSEOONNFWOBUGO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal GST-tagged full length HDAC6 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 718.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.57, ALogP 4.16, HBA 6, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): Brc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1
InChIKey: PHWGAEVYRCQNEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 439.4, ALogP 5.58, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(-c3ccnc(Nc4cccc(OCCCCCCC(=O)NO)c4)n3)cc2)CC1
InChIKey: ZTGQZVKHKYKKGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.69, ALogP 3.91, HBA 9, HBD 4, PSA 131.95, QED 0.13
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: KMGYPQZJZPNGND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.57, ALogP 4.91, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(OC(C)=O)C(C)(OC)CC1
InChIKey: QNQVIRAZQPCQEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.53, ALogP 5.18, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): CC(O)[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: IURMTFSKTSDMFY-GWMWZFRLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 779.89, ALogP 3.6, HBA 9, HBD 7, PSA 204.42, QED 0.09
Compound (SMILES): COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCCC(=O)NO)nc2c1
InChIKey: AWFJKIGLLSWFNV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z148
Assay: Inhibition of mouse thymus 6His-sumo-tagged G9a (969 to 1263 residues) expressed in Escherichia coli BL21 (DE3) using histone H3 as substrate incubated for 30 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 7136 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.7, ALogP 3.7, HBA 9, HBD 5, PSA 140.74, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2Cl)cc1
InChIKey: ULMAJJOTJVKDIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 351.79, ALogP 4.2, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CO[C@@H]1O[C@H](CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KVJKBNDLWBUSSK-PNMLGYGUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 635.69, ALogP 2.62, HBA 11, HBD 1, PSA 172.04, QED 0.27
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2/C=C/c2ccc(F)cc2)c1
InChIKey: BVUXJIUJKSADTM-DAFODLJHSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.87, ALogP 5.51, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1)S(C)(=O)=O
InChIKey: TTXWOSGSBLVDAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.95, ALogP 1.98, HBA 6, HBD 1, PSA 87.02, QED 0.65
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WFGLMCWPQJGAJJ-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 491.43, ALogP 4.37, HBA 9, HBD 2, PSA 117.23, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCCC(=O)NO)c3)n2)cc1
InChIKey: JSSDNFQOZLHEQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.54, ALogP 4.68, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): COc1cccc(Nc2cc(NC(=O)CCCC(=O)O)ncn2)c1
InChIKey: XGCIQQCBKZDMPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR del 747-750 mutant cytoplasmic domain expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.34, ALogP 2.42, HBA 6, HBD 3, PSA 113.44, QED 0.68
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1
InChIKey: YXCGTDGQBHHSIT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using STK S2 as substrate after 40 mins by HTRF assay
Measurement: IC50 = 192.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 322.4, ALogP 3.46, HBA 6, HBD 2, PSA 78.85, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1)C(=O)O
InChIKey: RYUKNIVKLYQDEA-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 602.74, ALogP 4.42, HBA 9, HBD 3, PSA 141.5, QED 0.27
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)[nH]c(=O)n1O
InChIKey: JOGJYXTVSSCEKJ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.2, ALogP 3.34, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCOCC1
InChIKey: CJUYLQHHCLMOGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 2.71, HBA 6, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): COc1cc(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C
InChIKey: HMOMQPHKMPWUKJ-OAQYLSRUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of 10mer-Thr-FAM peptide by TR-FRET assay
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.51, ALogP 4.62, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Clc1cccc(-c2nc(NC3C4COCC43)nc(NC3C4COCC43)n2)n1
InChIKey: CBYBEVCADOLNTG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.84, ALogP 1.7, HBA 8, HBD 2, PSA 94.08, QED 0.75
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1
InChIKey: ACOTUHHBXOJGFA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.54, ALogP 5.7, HBA 5, HBD 0, PSA 49.17, QED 0.56
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(Br)c1
InChIKey: KBJUOIUSOJGQLO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 322.14, ALogP 4.06, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): CCOc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: YIGRHNBSMBEKHZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL11 expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 3.37, HBA 6, HBD 1, PSA 81.51, QED 0.55
Compound (SMILES): C[C@H]1[C@@H](OCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
InChIKey: YRVPAVLYAVUTDT-SFTSYJTKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 930.09, ALogP 6.64, HBA 15, HBD 3, PSA 208.95, QED 0.09
Compound (SMILES): COc1ccc2c(c1OC)C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIKey: LVWAKZBZWYHYCJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 379.41, ALogP 4.35, HBA 6, HBD 0, PSA 49.39, QED 0.67
Compound (SMILES): Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: XHTJOGMFPLRVTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.33, ALogP 4.35, HBA 4, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIKey: CVUUOYYNAMNGLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type human EGFR using poly(Glu, Tyr) 4 : 1 as substrate after 1 hr by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 579.71, ALogP 4.97, HBA 9, HBD 2, PSA 96.78, QED 0.22
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: VOROWDYQRAPUBO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 805.88, ALogP 8.53, HBA 12, HBD 0, PSA 137.28, QED 0.07
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@H](Cc1ccccc1)SS[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: AFPQGXPNGGHYHA-ALERXTORSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human fully glycosylated ACE C-terminal domain expressed in CHO cells using Cbz-Phe-His-Leu as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 815.07, ALogP 4.42, HBA 10, HBD 4, PSA 173.42, QED 0.21
Compound (SMILES): CC(F)(F)c1cncc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)n1
InChIKey: CDUYLYBNWORMLM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 433.36, ALogP 3.86, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): COc1ccccc1CNCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: HNCSOLMMKKZZJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 352.39, ALogP 2.44, HBA 6, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): O=C(O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1c(Cl)cccc1Cl
InChIKey: ASTDZMIALLAUDJ-NLWTXNOPSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 592.35, ALogP 8.77, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: ZXMNKHTXDORUCR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPSW assessed as reduction in Abeta40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.92, ALogP 3.88, HBA 8, HBD 2, PSA 120.95, QED 0.57
Compound (SMILES): CC1Cc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2CN1
InChIKey: KQURMMMJBDYUSN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of NAD+ by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.39, ALogP 2.56, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: FQOVWGJWJAOWBO-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.45, ALogP 5.25, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: VKZQOAUIZVISCN-XDHUDOTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 491.55, ALogP 2.94, HBA 8, HBD 2, PSA 118.23, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: YDYJUTFKUVBDJX-BBCXDUDGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3577.96
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: BCMLBMIEKQMGLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 642.7, ALogP 6.37, HBA 6, HBD 3, PSA 118.53, QED 0.21
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(-c4ccccc4)ns3)n2)CC1
InChIKey: VEBDQVKKCIRACB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 507.56, ALogP 6.04, HBA 8, HBD 2, PSA 88.51, QED 0.39
Compound (SMILES): CCCCCCCC(O)CCCC(=O)[O-].[Na+]
InChIKey: JXKITCMSFKBCAI-UHFFFAOYSA-M
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA4 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CNc1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UHDZPXOSQNQCSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.46, ALogP 3.95, HBA 7, HBD 2, PSA 97.35, QED 0.43
Compound (SMILES): Clc1cc(Cl)cc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1
InChIKey: PXBUOEOSFSTIDA-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.17, ALogP 3.51, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): C/N=C(\NC)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZRXPHDCVRQCSFH-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.34, HBA 10, HBD 11, PSA 300.36, QED 0.02
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BPXRSSNEYQCGOE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.38, ALogP 3.26, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCCCCCCCCCCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1
InChIKey: WUQNNNYTAMFJGA-XBDYLYHZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by visible absorption spectroscopic analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 780.93, ALogP 1.87, HBA 16, HBD 8, PSA 250.88, QED 0.06
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4cc(-c5ccc(Br)cc5)c(C#N)c(=N)[nH]4)cc3)c2cc1OC
InChIKey: GVOPMIJWESGYMJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.42, ALogP 6.17, HBA 7, HBD 3, PSA 119.7, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: HDLXLNIMCQPPKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 344.46, ALogP 2.69, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c1
InChIKey: DNIGLUHHUQKONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.35, ALogP 1.6, HBA 7, HBD 4, PSA 173.89, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZDTMOXOTRBDQHN-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y2R expressed in CHO cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 4064.54
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(O)cc1)CC2
InChIKey: HTIHIBRTTCYUMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D4 receptor expressed in HEK cell membranes
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.45, ALogP 2.67, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl
InChIKey: FMTYEEHAIYQMLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.34, ALogP 4.26, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C#N)C2
InChIKey: CSNQRNLDJGBNRX-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 448.52, ALogP 1.68, HBA 8, HBD 4, PSA 117.18, QED 0.53
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: ZDIBXLSDOAFGQH-KKAKYAENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss Webster mouse cerebral homogenate using acetylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 511.71, ALogP 5.08, HBA 7, HBD 3, PSA 84.87, QED 0.32
Compound (SMILES): CC(C)Oc1cc(NC(=O)n2ccc3ccc(C=O)nc32)ncc1C#N
InChIKey: YSBCKATZEDDWLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in FGFR4 autophosphorylation after 1 hr by ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.35, ALogP 2.98, HBA 7, HBD 1, PSA 109.9, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: PZIOOGLTMJLKQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 396.81, ALogP 4.71, HBA 5, HBD 3, PSA 107.17, QED 0.46
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: FOKXFADDYWJNLC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.56, ALogP 6.27, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): S=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIKey: DEMSVRGWAKYHMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.5, ALogP 2.15, HBA 6, HBD 2, PSA 70.9, QED 0.79
Compound (SMILES): COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: YCLQOUREVYZOFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cells assessed as reduction in p38 phosphorylation after 18 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.44, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1
InChIKey: PMZAJXSRPAMGQD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 449.96, ALogP 4.01, HBA 6, HBD 1, PSA 90.29, QED 0.59
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ORPDRKJAHZEOLR-ZETCQYMHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 486.3, ALogP 4.6, HBA 8, HBD 2, PSA 93.44, QED 0.51
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: GOMLARFYKWXBIU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 381.74, ALogP 4.52, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)O)C1C(=O)OCC1CCCCC1
InChIKey: NHGHQGULMGPVNX-BADMPUJESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.65, ALogP 2.7, HBA 7, HBD 2, PSA 142.32, QED 0.34
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: JYCMQJCNGSUANC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 293.41, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): NCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZLNSJZCPMMZNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.57, ALogP 2.18, HBA 11, HBD 3, PSA 164.41, QED 0.22
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccccc1
InChIKey: VJDZJAUBPMXVAF-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human HCT116 cells using ubiquitin-propargylamine probe as substrate incubated for 2 hrs followed by substrate addition measured after 30 mins by Western blot based densitometric analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 467.61, ALogP 2.3, HBA 7, HBD 2, PSA 90.7, QED 0.59
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: GZSKYQYFMMZVFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 424.43, ALogP 4.87, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C(C)(C)O)CC3)n2c1)S(C)(=O)=O
InChIKey: BOULNMAIECOHND-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 554.5, ALogP 3.12, HBA 7, HBD 1, PSA 98.46, QED 0.5
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)ccc1Cl
InChIKey: HNKDGHFFOLIGBX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 294.14, ALogP 4.46, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: AILUPPFPYNWHMY-UATIKPPHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 560.61, ALogP 1.69, HBA 7, HBD 6, PSA 166.09, QED 0.21
Compound (SMILES): CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C
InChIKey: MGVIWAJZVGYINA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.38, ALogP 2.38, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O
InChIKey: FKXULFVOGNPKBI-RAXLEYEMSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 315.35, ALogP 2.21, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)cs1
InChIKey: BCVWBQGSHAGBJM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 494.51, ALogP 6.09, HBA 7, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc(F)cc3F)o2)n1
InChIKey: WTYJFFCPCJTCBP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.28, ALogP 3.73, HBA 4, HBD 0, PSA 48.03, QED 0.72