lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)N1CC(O)C1
InChIKey: UXELPQLZOMVHGV-MDWZMJQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.84, ALogP 1.25, HBA 5, HBD 1, PSA 98.47, QED 0.76
Compound (SMILES): CC(C)c1c(OCc2cn(-c3ccccc3)nn2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: UFRQPFXZWYBUAJ-LITSAYRRSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of recombinant human PIP5K1alpha expressed in Escherichia coli BL21 (DE3) using phosphatidylinositol-4-phosphate as substrate preincubated for 10 mins followed by substrate and ATP addition and further incubated under dark condition with constant shaking for 30 mins by capillary electrophoresis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 443.64, ALogP 7, HBA 4, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)Oc2cc(O)ccc21
InChIKey: BQQLAZMITIKHNZ-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC4)ncnc3c12
InChIKey: IFWBEKWPDFITTI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 290.78, ALogP 3.78, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: OMWKLIAWIVALKF-VBKFSLOCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 457.63 nM (pChEMBL 6.340000152587891)
Descriptors: MW 402.45, ALogP 0.8, HBA 5, HBD 4, PSA 127.84, QED 0.21
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]c(C(F)F)cc23)cc1
InChIKey: DELRHQDVXQJRGQ-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.42, ALogP 4.48, HBA 3, HBD 3, PSA 83.8, QED 0.6
Compound (SMILES): CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OC2CC2)c1
InChIKey: NBBLJKHMGSLKRV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.47, ALogP 5.18, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CC3)s2)c1
InChIKey: CRWIWQWISQOQOM-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 449.62, ALogP 4.8, HBA 5, HBD 3, PSA 76.38, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(C3=CS(=O)(=O)c4ccccc4C3=O)on2)c1
InChIKey: OBNXLRKGECXDGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.38, ALogP 3.36, HBA 6, HBD 0, PSA 86.47, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccccc1)NC(=O)C2=C(C)C
InChIKey: GTCDIFUIKPVRSE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.52, ALogP 4.91, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: GHAUVPZXUDOPQS-NVMNQCDNSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 30820 nM (pChEMBL 4.510000228881836)
Descriptors: MW 430.44, ALogP 3.86, HBA 8, HBD 0, PSA 108.21, QED 0.37
Compound (SMILES): O=C1NN=C(/N=C/c2cccc(O)c2)C1c1ccc(Cl)nn1
InChIKey: OVNSNSKORUDURL-FRKPEAEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 20110 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.72, ALogP 1.48, HBA 6, HBD 2, PSA 99.83, QED 0.82
Compound (SMILES): CN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccccc4)nc4ccccn34)cc21
InChIKey: OVZNDYZNETYNBU-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.54, ALogP 6.46, HBA 5, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): Cc1nc(-n2nc(-c3ccccc3)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)[nH]c(=O)c1C
InChIKey: IUULCRBDMXRMSZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at 3xHA-tagged full-length human CFTR F508del mutant expressed in human CFBE41o- cells assessed as restoration of plasma membrane density of channel incubated for 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by ELISA
Measurement: EC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.95, ALogP 4.69, HBA 6, HBD 2, PSA 101.9, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccc(OCCNS(=O)(=O)c4ccccc4)cc3s2)c2ncc(OC(F)F)nc2c1
InChIKey: PRPYHBKMCADBKM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 542.59, ALogP 5.17, HBA 8, HBD 1, PSA 103.3, QED 0.26
Compound (SMILES): CCCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: LBPOBTDRAZSXLC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.48, ALogP 5.43, HBA 3, HBD 1, PSA 58.22, QED 0.44
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(C(=O)N(C)C)C[C@@H](C)C5)c4)c(=O)n3c2)C1
InChIKey: XMTBDAFJNXLGDP-RWYJCYHVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 529.61, ALogP 4.49, HBA 6, HBD 0, PSA 62.85, QED 0.49
Compound (SMILES): Cn1ncc2c(Nc3ccccc3Cl)ncnc21
InChIKey: NCHJVZNFNABCPE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 450000 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 259.7, ALogP 2.76, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)OC(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: UMOBVTZXJMZWEC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 453.56, ALogP 5.66, HBA 6, HBD 2, PSA 89.55, QED 0.46
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1ccc(NC2CCNCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: OWVZIFQMVBBFBO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.52, ALogP 4.48, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IJIAWAQQRJDKSF-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 606.77, ALogP 5.54, HBA 9, HBD 3, PSA 136.47, QED 0.26
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: LFFWHLULURLEEC-SWMUMAEJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 430.54, ALogP 3.93, HBA 6, HBD 0, PSA 82.2, QED 0.36
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3F)CC2)s1
InChIKey: CUEOYXRNWRXVMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: EC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.46, ALogP 2.2, HBA 7, HBD 0, PSA 80.46, QED 0.69
Compound (SMILES): COc1cccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1F
InChIKey: NSOXAXQTRFLRQG-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 344.3, ALogP 2.09, HBA 7, HBD 1, PSA 99.36, QED 0.73
Compound (SMILES): O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: NBSUCFUKUYBQLH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at 3xHA-tagged full-length human CFTR F508del mutant expressed in human CFBE41o- cells assessed as restoration of plasma membrane density of channel incubated for 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by ELISA
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 520.06, ALogP 5.67, HBA 6, HBD 2, PSA 92.67, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCCNCCc3c[nH]cn3)c3c(nc2c1)CCCC3
InChIKey: CQBDRBXUPMVKME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 377.54, ALogP 4.25, HBA 4, HBD 3, PSA 65.63, QED 0.46
Compound (SMILES): CCOc1c(OCC2CCOCC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: IWBXIQPGSRCJOT-HHHXNRCGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 882.89, ALogP 10.57, HBA 10, HBD 1, PSA 130.17, QED 0.11
Compound (SMILES): Nc1ccc(-c2nc(-c3ccccc3N)no2)cc1
InChIKey: NGRKMHPVLBNQLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 252.28, ALogP 2.57, HBA 5, HBD 2, PSA 90.96, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: OWDGCSZIOWIQOM-HAQNSBGRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 30.88 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.92, ALogP 2.96, HBA 7, HBD 3, PSA 110, QED 0.71
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccnn2C)c1
InChIKey: ZOYPKMCJGCVTDL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCN(C(=O)CCO)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIKey: DAUPXGPKMHFQBI-LMKMVOKYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 593.67, ALogP 5.13, HBA 8, HBD 2, PSA 107.89, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN3CCN(S(C)(=O)=O)CC3)cn2)cccc1-c1cccc(NC(=O)c2cc(CNCCO)ccn2)c1C
InChIKey: FGTVYUMOZFCZDD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 671.82, ALogP 3.42, HBA 9, HBD 4, PSA 156.86, QED 0.17
Compound (SMILES): NC(=O)c1nc(N(c2cn[nH]c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: KGBQXNNKJHMYRO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 314.37, ALogP 2.26, HBA 5, HBD 3, PSA 103.69, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(N)c(C(=O)c3ccc(C#N)cc3)s2)cc1
InChIKey: CUDLEXBIVZPJBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.4, ALogP 3.88, HBA 6, HBD 2, PSA 91.8, QED 0.71
Compound (SMILES): Cc1c(COc2ccc(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC[C@@H](O)CO)cc3Cl)nsc12
InChIKey: ILGGJYPYVVBFPM-CLJLJLNGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 23.35 nM (pChEMBL 7.630000114440918)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): Cc1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)c1
InChIKey: NDYZWSFYJLUMEN-AVRDEDQJSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 399.97, ALogP 4.34, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: UHBUJZWLXOOYSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 388.9, ALogP 3.1, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(Cl)c(F)c2F)cc1O
InChIKey: XTLUEEWIMLXOGL-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.04, ALogP 5.13, HBA 7, HBD 2, PSA 141, QED 0.19
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: YQWACWPRBYLIMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.58, ALogP 5.7, HBA 7, HBD 2, PSA 112.25, QED 0.2
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccccc3Cl)cn2)c1
InChIKey: DNMRHWDMIJNWPW-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 330.73, ALogP 2.59, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CC(C)CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: OPWNFVQBUGPJNT-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 676.26, ALogP 7.5, HBA 9, HBD 1, PSA 93.98, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: RIVWUGLXBPHZGR-SJARJILFSA-O
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 753.07, ALogP 10.07, HBA 4, HBD 4, PSA 73.39, QED 0.03
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(Br)c4)CCCCC3)c2c1
InChIKey: RRYHYLHHPQYNNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.44, ALogP 5.12, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3c(F)cccc3Cl)cn2)c1
InChIKey: IIZOLVUQMWAXST-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.72, ALogP 2.73, HBA 6, HBD 1, PSA 90.13, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1
InChIKey: OPUYITPYCUEFEU-MFOYZWKCSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 30220 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.41, ALogP 3.85, HBA 7, HBD 0, PSA 98.98, QED 0.41
Compound (SMILES): CN(Cc1ccc(O)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(CCN)cc3)cc12
InChIKey: CWGGMWVMXOQDJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 442.56, ALogP 4.27, HBA 5, HBD 3, PSA 83.52, QED 0.38
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1Cc1cncnc1
InChIKey: BXRLIUXRSNVANL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 289.29, ALogP 2.43, HBA 4, HBD 0, PSA 63.16, QED 0.68
Compound (SMILES): O=C(Cc1cc(F)c(C2CC2)c(F)c1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: ZKWJISVPHUTEEB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 392.84, ALogP 3.18, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)N(C)C)c1O
InChIKey: DEJDFYNFVLLEIL-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.55, ALogP 5.55, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): Cc1cccc(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c1
InChIKey: YBOMNADDRKKYOM-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.56, ALogP 5.32, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
InChIKey: OPIBUIPAAPHGEN-DONKYKGPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.56, ALogP 3.72, HBA 6, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(Cl)c1
InChIKey: XHYVLQLZUYSRKD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(-c2cnc3ncccn23)cs1
InChIKey: QKCFQXQTQIWXPO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 323.38, ALogP 3.61, HBA 7, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JSGKWNAMGODFRV-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.57, ALogP 3.99, HBA 4, HBD 3, PSA 80.04, QED 0.46
Compound (SMILES): CC(C)C(O)C(C)(C)Cc1ccccc1
InChIKey: LKGOYTNWKHESNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 206.33, ALogP 3.27, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(=O)C2CCC(Cc3ccccc3)CC2)c(OC(=O)N(C)C)c1
InChIKey: QUBJIFMMXQEBLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.55, ALogP 5.04, HBA 5, HBD 0, PSA 76.15, QED 0.57
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCOCC2)CC1
InChIKey: JOTIXMXMSOCSOD-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 347.46, ALogP 2.04, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WCBPDLACJMYLTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.02, ALogP 2.88, HBA 6, HBD 3, PSA 146.87, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: OQSYZPSFWXFYHK-XLQCLRHOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 662.06, ALogP 8.84, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC(=O)OC
InChIKey: BDUKQOFGNAAKBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.66, ALogP 4.05, HBA 10, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C)C1
InChIKey: MKDDASXRPRAYFI-CABCVRRESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.49, ALogP 5.58, HBA 5, HBD 1, PSA 46.62, QED 0.51
Compound (SMILES): Cc1ccc(C[C@@H](CNS(=O)(=O)C(F)F)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: GYTBIVDEFMXNSA-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 498.6, ALogP 4.51, HBA 5, HBD 2, PSA 79.88, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1
InChIKey: TVBMZULNXYBJLL-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.56, ALogP 4.32, HBA 6, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(OCc4ccccc4)c3)cn2)c1
InChIKey: VROFOBDPMZQMLG-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 402.41, ALogP 3.52, HBA 7, HBD 1, PSA 99.36, QED 0.48
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(CN(C)C)cc1
InChIKey: KCDCUNWZSBKGGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.63, ALogP 4.47, HBA 4, HBD 3, PSA 94.3, QED 0.51
Compound (SMILES): O=C(O)C1CCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: KNHBFERYKKGJQE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): CC(c1ccccc1)c1coc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc12
InChIKey: BAFVWPJWJOEATK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.52, ALogP 5.4, HBA 4, HBD 0, PSA 32.51, QED 0.46
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: PZIQRTRBAXBGJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 561.57, ALogP 5.65, HBA 9, HBD 0, PSA 100.61, QED 0.25
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(CCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: GCONIYHHMDBNPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 1008.19
Compound (SMILES): COC(=O)c1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: AICMSLWSTQWKFP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.39, ALogP 3.86, HBA 6, HBD 2, PSA 84.58, QED 0.7
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2CC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: LGWYVJYDZWLCLI-INIZCTEOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 426.8, ALogP 4.31, HBA 4, HBD 0, PSA 60.23, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TWTLNZKCLALQCX-YTTGMZPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 645.85, ALogP 6.8, HBA 7, HBD 4, PSA 130.68, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1
InChIKey: SANTZUMQHHSQMN-QHCPKHFHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.69, ALogP 4.88, HBA 5, HBD 3, PSA 103.53, QED 0.44
Compound (SMILES): CCC(O)C(C)Cc1ccccc1
InChIKey: NDCBWQCTQSTKJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 178.27, ALogP 2.64, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc([N+](=O)[O-])cc1
InChIKey: QRMHVLWWBVFZGA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ncc[nH]1
InChIKey: MPSZWZSOPBDXOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 405.45, ALogP 3.22, HBA 6, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4cccc5ncsc45)nc32)cc1
InChIKey: NQUUKKVVTLDHKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP 6.58, HBA 8, HBD 0, PSA 78.49, QED 0.24
Compound (SMILES): Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)cn2)c1Cl
InChIKey: GKGIGIUNYOFYHZ-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: HCECCXWIJRUZPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 1968 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 1, PSA 53.01, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCOCC1
InChIKey: OVXMNDOTMGIEPI-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 618.93, ALogP 6.52, HBA 6, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: BEEVZOWEVHDEIF-INIZCTEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.82, ALogP 3.18, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: WCAILBPALGCSKN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.48, ALogP 2.74, HBA 5, HBD 4, PSA 124.2, QED 0.34
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: NLQMYJNMIRZFMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 6.55, HBA 4, HBD 4, PSA 95.25, QED 0.17
Compound (SMILES): Cc1ccc(CC(CNC(=O)N(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: VARRXCSBGFHVHZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.61, ALogP 4.64, HBA 4, HBD 2, PSA 66.05, QED 0.42
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccccn2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: XBJUMPJVTSTSON-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIKey: RTXJYYJEYLZZLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.42, ALogP 5.5, HBA 4, HBD 0, PSA 44.49, QED 0.63
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4(C)CC4)ncnc3c12
InChIKey: VGAQYUDIXQSMRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 304.81, ALogP 4.17, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 8961 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: IKFWZENRPDGHAA-KRLOPTFASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.55, ALogP 2.49, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCCC(=O)N1CCOCC1
InChIKey: RHHKTAXPCSWAMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.64, ALogP 4.35, HBA 7, HBD 2, PSA 93.03, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3ccccc3Cl)c3ccccc32)s1
InChIKey: UYYSKRILFKTEBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): CCOc1cc(CN2CCC(C)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: HOGWSZVKPFNIFM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 534.63, ALogP 6.23, HBA 5, HBD 2, PSA 88.1, QED 0.32