lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C2c3ccccc3CCN2CCC(=O)NO)cc1
InChIKey: DDEWIBSZGWCKDX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 340.42, ALogP 2.93, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIKey: JBIYFAVZTBQJSB-CVDVRWGVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): Clc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1Cl
InChIKey: LPCRGFWQMJXKSX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.36, ALogP 3.84, HBA 9, HBD 2, PSA 109.67, QED 0.38
Compound (SMILES): O=C(CNCc1ccccc1[N+](=O)[O-])Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: IIPHMRRBNSABHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.4, ALogP 1.98, HBA 7, HBD 2, PSA 119.16, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C(C)=O)CC1
InChIKey: ALQGLJXKAZSVKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.56, ALogP 4.29, HBA 7, HBD 0, PSA 72.22, QED 0.27
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: GGGQYLRXTXDJRN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 632.65, ALogP 5.92, HBA 8, HBD 2, PSA 115.82, QED 0.27
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(\c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: ZUKCGQZXAWBZSL-QURGRASLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.46, ALogP 4.04, HBA 5, HBD 0, PSA 54.37, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(F)ccc21
InChIKey: CGYHBPYQNXCVBP-HMMYKYKNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.48, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1)/C=C\CCCCCN=C=S
InChIKey: BARJBEHYTMHBBK-ZUIPPAGJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 414.66, ALogP 6.74, HBA 3, HBD 1, PSA 41.46, QED 0.12
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1
InChIKey: LOFSBHHVAQHBFQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): COc1ccc(C(N)=O)cc1F
InChIKey: XPCORVLHOWHHBW-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.15, ALogP 0.93, HBA 2, HBD 1, PSA 52.32, QED 0.72
Compound (SMILES): Cl.O=S1(=O)CCC(NCCOc2cc(F)ccc2F)c2cc(F)ccc21
InChIKey: PDBDMHJMLRABLU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.38, ALogP 2.99, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CNc1ccc(C(N)=O)cn1
InChIKey: HDWPOVNHZLSOTE-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCOCC1
InChIKey: XATXQHDSZYADKX-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.71, ALogP 5.34, HBA 9, HBD 1, PSA 82.24, QED 0.29
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2C1=NN(c1ccccc1)c1ccccc1
InChIKey: YTIARQDLTLPRGG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HMWBEJGOTCGSJB-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.37, ALogP 6.77, HBA 3, HBD 0, PSA 43.37, QED 0.18
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4cnccc34)c12
InChIKey: HCUCIJYVGFNKLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.44, ALogP 4.93, HBA 6, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CCCCn1cnc2c(NCc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: VLBSNNWBUFJZQV-IYARVYRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.98, ALogP 4.57, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3CCN(C(C)C)CC3)c2n1
InChIKey: UEOFASFFTYWQHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 342.49, ALogP 3.31, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)(C(=O)NO)CC1
InChIKey: ATZNFIRSXJTLQA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 512.59, ALogP 2.29, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): O=C(O)CSc1ccc(NC(=O)Nc2ccccc2F)cc1F
InChIKey: FFNNRVGCABVLNA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of wild type recombinant human His6-tagged RIPK2 using RS repeat peptide substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 338.33, ALogP 3.79, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LPKRLYGTMOYMQO-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.172 nM (pChEMBL 9.760000228881836)
Descriptors: MW 1081.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: QSFUTBMTCQHZRK-DUOWSETASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 684.88, ALogP 4.61, HBA 10, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=S
InChIKey: BCIZCKIYOFXREH-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.34, ALogP 6, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=C(Nc1nccs1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: IOVOIXPKTKKFFG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 340.35, ALogP 3.79, HBA 5, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): CS(=O)(=O)NC(=O)CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: MINNVSZMKGTHNY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 478.35, ALogP 1.16, HBA 6, HBD 3, PSA 132.88, QED 0.46
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=S)(S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MYYRNPQEPSHXFM-XVFCMESISA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition measured after 15 mins
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.28, ALogP -1.45, HBA 12, HBD 7, PSA 227.07, QED 0.16
Compound (SMILES): N#CC1=C(N)N=C2SC(=S)NN2C1c1ccccc1
InChIKey: NHUIGZOKUKZGPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.37, ALogP 1.63, HBA 6, HBD 2, PSA 77.44, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCN4CCC(CCO)CC4)cc3o2)cc1
InChIKey: XXNOUBTVBVVNOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 451.56, ALogP 4.72, HBA 6, HBD 1, PSA 72.14, QED 0.45
Compound (SMILES): Cl.NCCc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: ZPDCOJAHIKISAV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.28, ALogP 3.87, HBA 1, HBD 1, PSA 26.02, QED 0.9
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1O)c1nc2ccccc2s1
InChIKey: DUANVZFOXHANPF-YRNVUSSQSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 23190 nM (pChEMBL 4.630000114440918)
Descriptors: MW 294.33, ALogP 3.77, HBA 5, HBD 2, PSA 77.14, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: UERWPTHXIGGIIS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HQZLNPMCFLPKDM-NAKXUMLQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1914.89
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)c1
InChIKey: VQNYVHZTODZLPB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 546.67, ALogP 4.75, HBA 6, HBD 3, PSA 122.99, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1cccc(C(=O)NO)c1)C(=O)Nc1ccccc1
InChIKey: OYBWOGQLCHLRMC-INIZCTEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 1.75, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC(C)C)cc1
InChIKey: UJGCELWPCHYXHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.59, ALogP 5.17, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(/C=C4\CC(=O)NC4=O)cc3F)cs2)CC1
InChIKey: FFYMFVNVVSZJEZ-LICLKQGHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.58, ALogP 4.41, HBA 7, HBD 1, PSA 97.83, QED 0.48
Compound (SMILES): COc1ccc2c(c1)CNc1c(nc(C)nc1Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)N2
InChIKey: PNHZYAQETQEKPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 5.75, HBA 8, HBD 4, PSA 126.5, QED 0.21
Compound (SMILES): Brc1cnn(-c2ccnc3[nH]ccc23)c1
InChIKey: QLLIMHMHHCTYNQ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 201000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 263.1, ALogP 2.51, HBA 3, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN4CCOCC4)ccc31)C2
InChIKey: PWBFGGSRGAQQKP-LBLBPIOVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 555.65, ALogP 4.86, HBA 7, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc(OC)c1OC
InChIKey: CIQFBQFXUFRSMV-JXMROGBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(C3COC3)cc2c1=O
InChIKey: BXBISRAIFJWVDF-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 422.49, ALogP 3.89, HBA 7, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C2=CCCCC2)c1
InChIKey: MVYWOWPFJZVHIE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.82, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2ccc3c(c2)OCO3)c(N2CCCCCC2)nc1N
InChIKey: VYUIANSIXPARHA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 397.44, ALogP 1.46, HBA 8, HBD 4, PSA 152.47, QED 0.45
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: HAASTYOQOBYQGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 324.43, ALogP 2.02, HBA 4, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): O=c1c2ccc(F)cc2oc2cc(Cn3ccnc3)ccc12
InChIKey: CZHHMOAFAOVQNV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 294.29, ALogP 3.33, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc3ccccc3c2)cc1
InChIKey: YZQYBFZSTJRDFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 501.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.41
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cc3ccccc3)ccc12
InChIKey: NAHNIVZOWRTUQU-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.35, ALogP 3.47, HBA 2, HBD 3, PSA 90.39, QED 0.65
Compound (SMILES): C[C@]1(CO)CNc2c(C#N)cc(-c3ccnc(Nc4cc(C#N)ccc4CO)n3)cc21
InChIKey: XXKFXXSVLTXVJA-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.45, ALogP 2.8, HBA 8, HBD 4, PSA 137.88, QED 0.5
Compound (SMILES): O=c1c(-c2ccc(Br)cc2)coc2cc(OCCN3CCN(CCO)CC3)ccc12
InChIKey: KAPHYIMDPNWSAD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human GST-tagged PDK1 expressed in baculovirus infected Sf9 cells using PDHA1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 473.37, ALogP 3.21, HBA 6, HBD 1, PSA 66.15, QED 0.57
Compound (SMILES): Fc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21
InChIKey: UAFWJQYZZIJGPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 304.78, ALogP 4.07, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)c3ncn(Cc4ccccc4)c3n2)CC1
InChIKey: GRCGWTXVUVHIEW-WGSAOQKQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.97, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1
InChIKey: JZDYOBHCWSOFNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 349.44, ALogP 1.9, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
InChIKey: YEFZZALZTNOYEA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 416.88, ALogP 4.44, HBA 4, HBD 1, PSA 80.67, QED 0.62
Compound (SMILES): CCCCNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)c2ncn(-c3cccc(F)c3)c2n1
InChIKey: GLLWFSIPONVJBF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 466.47, ALogP 4.93, HBA 7, HBD 3, PSA 96.34, QED 0.28
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1Cc1ccc(Cl)cc1
InChIKey: NRIOSWMWPZVRKF-ZEQRLZLVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.51, ALogP 4.13, HBA 6, HBD 2, PSA 77.31, QED 0.52
Compound (SMILES): CC(C(=O)N[C@H]1CC(=O)OC1O)n1c(=O)c(NC(=O)c2ccc3ccccc3c2)cn(C)c1=O
InChIKey: RWMHVXIMLIHOIM-KRZUOKHYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.45, ALogP 0.26, HBA 9, HBD 3, PSA 148.73, QED 0.46
Compound (SMILES): CN(C)c1cc(CN(C)C2CCCc3cccnc32)ncn1
InChIKey: UHSKMOAGNXSHLO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 2.45, HBA 5, HBD 0, PSA 45.15, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: OEROFEFUXGLYHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 507.64, ALogP 5.74, HBA 4, HBD 1, PSA 68.78, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc1
InChIKey: ZJTOOEFLLYZEOT-OWBBTNHHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.51, ALogP 4.72, HBA 4, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZNEKMMIWGPUTGR-JHYDEBPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using S-23666 as substrate measured after 1 min by fibrometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1468.54
Compound (SMILES): CC(C)c1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1
InChIKey: JSRCNHSKQMPTPI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.3, ALogP 3.01, HBA 2, HBD 3, PSA 90.39, QED 0.78
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(NCc3ccccc3)cc2OC)cc1OC
InChIKey: RAHBTVBFKALZFV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.49, ALogP 5.31, HBA 5, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): N#Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: SAATUQRGWSHZJD-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 269.69, ALogP 3.05, HBA 2, HBD 2, PSA 72.44, QED 0.71
Compound (SMILES): COC(=O)c1c(C)cc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIKey: OVZWDXMCRYUDDO-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 625.81, ALogP 9.15, HBA 4, HBD 1, PSA 55.76, QED 0.06
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCC3)cn(C(C)C)c(=O)c2cc1OC
InChIKey: RXQXLILGMJEYLC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 60.77, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(C3CCCC3)CC(N3CCCC3)C21
InChIKey: ISTHWBPBSVTWJL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: ZWDYLKUUHWNLRT-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 739.88, ALogP 9.38, HBA 6, HBD 2, PSA 100.35, QED 0.1
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N(C)CCO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: URYNZEZTILJOEU-SZPZYZBQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 494.62, ALogP 4.3, HBA 6, HBD 4, PSA 102.41, QED 0.37
Compound (SMILES): CCOP(=O)(CCCOc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)NC)n2)cc1)OCC
InChIKey: YZICWFQHFUMPTC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal His-tagged FAK cytoplasmic domain (393 to 698 residues) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 558.53, ALogP 5.27, HBA 11, HBD 3, PSA 166.84, QED 0.1
Compound (SMILES): Cc1ccc(CN(CC(O)Cn2c3ccccc3c3ccccc32)S(=O)(=O)c2ccccc2)cc1
InChIKey: GFIBFLXEHYNJAS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 5.35, HBA 4, HBD 1, PSA 62.54, QED 0.32
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@]3(CCC(C)(C)O3)CC2)cc1
InChIKey: VUNHSYLAVCWIQR-IHRKKFBRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.59, ALogP 5.85, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)C(F)(F)F)CC1
InChIKey: WHYHGNIYAKPLLC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 692.73, ALogP 5.71, HBA 9, HBD 1, PSA 93.32, QED 0.24
Compound (SMILES): CC[C@@H](NC(=O)N1C/C(=N/OC2CCCC2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: JSNMOXBFUZCOSF-ZJSXRUAMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase pre-incubated for 10 mins before Suc-Ala-Ala-Pro-Phe-MCA substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 571.07, ALogP 4.77, HBA 6, HBD 3, PSA 129.56, QED 0.37
Compound (SMILES): C=C(C)COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: SOGGDMKGQXEEPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.45, ALogP 2.61, HBA 7, HBD 2, PSA 138.81, QED 0.56
Compound (SMILES): O=C(NCCN1CCCC1)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: BAUFNDUBRRNESI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.54, ALogP 3.95, HBA 6, HBD 1, PSA 62.53, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2CCCC2(C)C)c1
InChIKey: NMINURRSCCQGKI-CEBUJLNPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.65, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N1CCCCC1
InChIKey: NBXSXZQFQHXXQB-LJQANCHMSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.41, ALogP 1.78, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JSRJKSWBGDRGCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): COc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: NIYHACADWRRGMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 337.42, ALogP 3.18, HBA 4, HBD 1, PSA 50.26, QED 0.8
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIKey: KESLIRUCZKYKQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 346.34, ALogP 1.94, HBA 5, HBD 2, PSA 109.07, QED 0.88
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(NC)c4)s3)nc3ccccc31)C2
InChIKey: QPIYIWYNEVEBBY-LBLBPIOVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 512.64, ALogP 5.19, HBA 7, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(N)=O)C2)c1
InChIKey: DGMVMBUZPVRBPR-LLNJOTLQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 556.68, ALogP 3.21, HBA 6, HBD 4, PSA 147.98, QED 0.3
Compound (SMILES): Nc1ccc(C(F)(F)F)cc1-c1cccc2c1[nH]c1ccccc12
InChIKey: OPFUDTKBHSRGFG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.32, ALogP 5.59, HBA 1, HBD 2, PSA 41.81, QED 0.44
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)NS(C)(=O)=O)cc4)n3)c2c1
InChIKey: BRAXXXIVHMWWML-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.52, ALogP 2.99, HBA 8, HBD 2, PSA 118.87, QED 0.46
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)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)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WHNPDFXQLIGRSN-WAOXRHQMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2772.42
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)nc3)cc2)nc2ccccc12
InChIKey: AYEGYKWTVGMEAR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.35, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: WYHIECVYGQWQMA-FFCOAAABSA-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 cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 3752.25
Compound (SMILES): CC(C)(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: ZDRPKDILZLOHNG-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.45, ALogP 2.44, HBA 5, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)c1.Cl.Cl
InChIKey: HPKMJZVXJSYJJE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 502.12 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.63, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1
InChIKey: KKLYQWARYVDDRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.9, ALogP 5.91, HBA 4, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)nc1
InChIKey: XDBHENSIZVSLMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 430.51, ALogP 4.68, HBA 4, HBD 3, PSA 66.05, QED 0.51