lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4[nH]ccc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: YUVMJRIJBCBXPY-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.5, ALogP 2.76, HBA 6, HBD 5, PSA 144.91, QED 0.26
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)O[C@@H]4CCOC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NSBMOBCODBRKCU-DUIJLHMGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.74, ALogP 5.15, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): O=C(NC1(CO)CCCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: FHKXFBYBXVWHFJ-RYUDHWBXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 0.6, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2
InChIKey: DVGDOMJKDNYFON-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 439.51, ALogP 2.88, HBA 8, HBD 0, PSA 75.05, QED 0.53
Compound (SMILES): CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCC(O)CC2
InChIKey: LVSYXHXWHDMBGO-ZKGIKYJASA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 605.74, ALogP 2.93, HBA 8, HBD 4, PSA 149.96, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4ccc5c(=O)nc[nH]c5c4)cc3)CCC2)cc1Cl
InChIKey: DXEWSKPRNSBDQR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 115.15 nM (pChEMBL 6.940000057220459)
Descriptors: MW 486.96, ALogP 5.3, HBA 4, HBD 3, PSA 103.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.29
Compound (SMILES): CC(C)N(C)CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: HPURZZOPLJWEKA-IIZANFQQSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 567.82, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4N(C)C)ccn3)c(F)c2)CC1
InChIKey: JHBPWYOITZVKAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 597.76, ALogP 3.51, HBA 9, HBD 1, PSA 94.14, QED 0.4
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OQJMIPYHRMQITD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5HT6R (unknown origin) transfected in NG108-15 cells co-transfected with CAMYEL assessed as reduction in cAMP levels after 5 mins by Coelanterazine H-based BRET assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)[C@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: BLLWLBULZYSIAH-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 417.52, ALogP 2.6, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(-c3cccs3)s2)cc(C(F)(F)F)c1
InChIKey: RBKQHDPHYQYDQR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB2 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 511.59, ALogP 6.82, HBA 4, HBD 1, PSA 46.17, QED 0.28
Compound (SMILES): CC#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: SYXVSYLKIVCGJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 288.23
Compound (SMILES): CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C
InChIKey: HPUKBGYQQFKRJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P58801
Assay: Inhibition of RIPK2 in C57BL/6 mouse BMDM assessed as reduction in MDP/LPS-stimulated IL6 secretion pretreated for 30 mins followed by MDP/LPS stimulation after 18 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.43, ALogP 2.7, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)nc21
InChIKey: SVZOKVCQNVFKPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.82, ALogP 4.83, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): O=C(NCCCN1Cc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: KVQVOBYCDUZJSF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.82, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)cn1
InChIKey: RVQNBNHAOAILOW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 90.86 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3CC(C)C)s2)cc1
InChIKey: JCEZUYLHQPJLPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.71, ALogP 6.21, HBA 6, HBD 1, PSA 93.2, QED 0.24
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1
InChIKey: MXUSGDMIHGLCNC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.33, ALogP 3.71, HBA 5, HBD 1, PSA 87.39, QED 0.76
Compound (SMILES): O=C(O)c1ccc2cc(-c3n[nH]c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)n3)ccc2c1
InChIKey: NMFYLVHJQQLQJL-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-a assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of glycogen by spectrophotometric method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.38, ALogP -0.16, HBA 8, HBD 6, PSA 169.02, QED 0.35
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: JJZIVRAYCISPKI-KRWDZBQOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 342.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): CCC(C)N1CCN(Cc2ccc(-c3cc(NS(=O)(=O)c4cc(N5CCOCC5)cnc4OC)ccn3)cc2)CC1
InChIKey: FSMIAKHLNZRKKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): O=C1C=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: IPPALZLPTLYCDR-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 activity in human HeLaS3 cells incubated for 24 hrs measured every 20 secs for 5 mins
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.35, ALogP 2.66, HBA 4, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CO[C@H]1O[C@H](CS(=O)(=O)CCCN)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SDZICGGRAFKAKY-SPFKKGSWSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 299.35, ALogP -2.8, HBA 8, HBD 4, PSA 139.31, QED 0.41
Compound (SMILES): Clc1ccccc1C[n+]1cccc(Cn2c3c(c4ccccc42)CCCC3)c1.[Cl-]
InChIKey: MNPCISANXAELGQ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: QJHMREZWKKASBI-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 443.55, ALogP 4.31, HBA 6, HBD 1, PSA 70.59, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2Cl)cc1
InChIKey: BQPWALNBTMBIJR-RBBKRZOGSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.37, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1
InChIKey: UVUXWUYEHXADCJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.57
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)cc3)cc21
InChIKey: ROYGPAWRTBPLER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.84, ALogP 5.3, HBA 5, HBD 1, PSA 73.58, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)cs2)cc1
InChIKey: BSWTVIGVYJRYAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 419.95, ALogP 5.04, HBA 4, HBD 1, PSA 63.24, QED 0.61
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1
InChIKey: UOIDFTJHTAJVGH-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 516.65, ALogP 4.62, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(OC)c3)nc3ccccc23)c1
InChIKey: NQCVYTWHAXYWQY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: QOKNAEFXRCKIQT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.89, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCN(O)C(N)=O)nn2-c2ccc(Br)cc2)cc1
InChIKey: HWKYDSTYDOMPPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.41, ALogP 2.96, HBA 8, HBD 2, PSA 131.41, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: ZMTKSODLOVKRRC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.35, ALogP 4.56, HBA 8, HBD 2, PSA 144.32, QED 0.28
Compound (SMILES): C=CCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: UBAQMFQUACCLDA-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 316.39, ALogP 4.47, HBA 6, HBD 1, PSA 80.42, QED 0.35
Compound (SMILES): c1ccc(-c2nc(CN3CCCN(c4nccs4)CC3)co2)cc1
InChIKey: UHAMUBGOQVPGGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 340.45, ALogP 3.51, HBA 6, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Cc1cccc(-c2cc(=O)oc3c(C)c(O)ccc23)c1
InChIKey: MMZAZVLKHUIYSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCCCC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O
InChIKey: QPPMMEVJOAYDNF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: The activity of EZH2 enzyme (with A677G mutant or Y641F mutant) was tested by the following method.The method was used to determine the inhibitory effect of the compounds of the present invention on the activity of EZH2-A677G mutant or EZH2-Y641F mutant.1. Experimental Materials and Instruments(1). EZH2-A677G (BPS Bioscience)(2). EZH2-Y641F (BPS Bioscience)(3). Histone H3 biotin labeling (AnaSpec)(4). S-adenosyl methionine (abbreviated as SAM, Sigma)(5). Histone H3K27 Me3 monoclonal antibody (Cisbio)(6). Streptavidin-XL665 (Cisbio)(7). HTRF detection buffer (Cisbio)(8). Multi-functional microplate reader (Tecan)2. Experimental ProcedureEZH2-A677G (or EZH2-Y641F) mutant was diluted to a concentration of 15 ng/μl by using a kinase buffer (5× buffer: 5 mg/ml BSA, 150 mM Tris-Cl, 100 mM MgCl2) and added to a 384-well microtiter plate at 2 μl/well. Histone H3 biotin labeling and S-adenosyl methionine were respectively diluted to 50 nM and 50 μM with a kinase buffer, then added to a 384-well plate at 4 μl/well. The test compound was diluted with a kinase buffer (it was diluted from the highest concentration 30 μM in 10 fold concentration gradient to 7 concentration points), then added to the 384-well microtiter plate at 4 μl/well. The plate was incubated at room temperature for 2 hours. Histone H3K27 Me3 monoclonal antibody and Streptavidin-XL665 were diluted to 30 nM and 500 nM by HTRF detection buffer, then added to the 384-well microplate at 10 l/well and incubated for 1 hour. A well without an EZH2 enzyme and a compound was used as a negative control, and a well with an EZH2 enzyme but without a compound was used as a positive control. The fluorescent values were read on a multi-functional microplate reader at a emission wavelength of 620 nM and 665 nM. The compound logarithm concentration vs the inhibition percentage relative to the positive control well was plotted using GraphPad Prism, then the IC50 values were calculated.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 564.73, ALogP 4.92, HBA 7, HBD 2, PSA 100.04, QED 0.36
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H]2CCCN2)c1.Cl.Cl
InChIKey: VFWZUEHZTBFYTG-UTLKBRERSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 274.37, ALogP 1.14, HBA 3, HBD 4, PSA 77.01, QED 0.48
Compound (SMILES): O=C(O)CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CSLBPMDUHJAOJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from membrane bound human CB1 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 5.86, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): Cc1ccc(COc2cccc(C=O)c2)cc1
InChIKey: RALZJSWDPJNFQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.28, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CCNC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SCC
InChIKey: LMUAAFWXXHYLRA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 366.49, ALogP 4.68, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)Nc2ccc(N3CCOCC3=O)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HDGLBPNUYTXQFU-QZNHQXDQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 458.56, ALogP 1.72, HBA 6, HBD 3, PSA 122.99, QED 0.55
Compound (SMILES): NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: AVDZDFIOJPXTKO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.52, ALogP 3.93, HBA 6, HBD 2, PSA 107.72, QED 0.63
Compound (SMILES): FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(Cl)c1-c1ccccc1
InChIKey: LGTJZLYRPABBJP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.8, ALogP 7.24, HBA 1, HBD 0, PSA 12.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SC(C)C
InChIKey: JKVKTMMKELVHET-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.5, ALogP 5.49, HBA 5, HBD 0, PSA 48.42, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: IMJVRHVYJLKONQ-BJMDGMHDSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1167.38
Compound (SMILES): Cc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: PWLQZIZXAQFNOL-ODIWJFPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.71, ALogP 6.74, HBA 3, HBD 1, PSA 40.54, QED 0.47
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2ccccc2F)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XEFZMAJUXPQLHQ-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.51, ALogP 2.22, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: VDOUVRSQYYECKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 336.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: VWNPGXZWTWICDO-QGYIIIHSSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1157.39
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC=O
InChIKey: TZCSIFOYBLPUIF-UOHKLQQCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 14480 nM (pChEMBL 4.840000152587891)
Descriptors: MW 302.46, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: LSGUAPNQQTXJTL-UWVGGRQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 1.78, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: HNYHLGSKADMCNE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin V1a receptor expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12
InChIKey: WGFSSSLTLSNEQC-HHDYSPPTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.2, ALogP 1.28, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)C1(S(=O)(=O)c2ccc(NC3CCCCC3)cc2)CCC2(CCNCC2)C1
InChIKey: HLJIPRUVTCWCEL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 4.72, HBA 6, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): C/C(CN)=C(\F)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUKMAAVKUIIBCS-JSVKHPCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccc(C)cc3)cc2oc1=O
InChIKey: PURCYHSSJDZIND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 3.39, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: ZZABSOBSTAELOC-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.42, ALogP 2.01, HBA 5, HBD 2, PSA 99.07, QED 0.64
Compound (SMILES): CCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: FJPIOINYQQVVHV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 471.45, ALogP 6.27, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CCCCOc1ccc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)cc1C(=O)OC
InChIKey: PCLAUUIZRCPWAM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 710.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.64, ALogP 4.14, HBA 8, HBD 3, PSA 141.29, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)NCC(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC
InChIKey: HXWNPNBOIIOVHS-WQSPITHDSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 41840 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1023.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cccn1)CC2)c1ccccc1
InChIKey: HEKLHRGCBLROOS-DQSJHHFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 519.56, ALogP 4.19, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccc(F)cc4)n3)CC2)n2ncnc2n1
InChIKey: UUINGQHFCFDGCU-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 after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): CN(C/C=C/c1ccc(F)cc1C(F)(F)F)Cc1ccc2c(c1)OCO2.Cl
InChIKey: GKDIGNLMBYNQCV-SQQVDAMQSA-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 holding potential of -80 mV by whole cell Qpatch assay
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 367.34, ALogP 4.72, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)CCCN)cc3)c2)n1
InChIKey: YYSCNHDEBMAPLB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 479.61, ALogP 4.08, HBA 7, HBD 3, PSA 119.23, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](O)Cc1ccccc13)CC2
InChIKey: FOVSXIWNEYKTCV-RRDJUMLSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 409.53, ALogP 3.79, HBA 5, HBD 1, PSA 51.16, QED 0.84
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ZFSDZECFUXGARZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(N)=O)ccc43)nc2N1C1CCCC1
InChIKey: ZSYVDZWVCFZJLJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 284.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.5, ALogP 3.02, HBA 6, HBD 1, PSA 97.35, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: UPMUXMPTGISNQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1
InChIKey: NAHJNBSRDRMTPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 346.34, ALogP 1.28, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by spectrometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QQACTEHANGRQJT-VLUKTQSLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 525, ALogP 3.27, HBA 7, HBD 4, PSA 120.61, QED 0.27
Compound (SMILES): Cc1cnc(CN(C)C[C@H]2Cc3c(cccc3N3CCNCC3)CN2)c(C)c1
InChIKey: GRVWFKIPLRTIDL-HXUWFJFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.55, ALogP 2.25, HBA 5, HBD 2, PSA 43.43, QED 0.83
Compound (SMILES): CN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1
InChIKey: ITUAAGUADXVGBR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 307.4, ALogP 2.81, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1
InChIKey: OVFDOYSALNWSNU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): Nc1ccc(Br)cc1-c1nnn[nH]1
InChIKey: CATSHJCKVONEFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 44060 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.06, ALogP 1.21, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CCN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: ZJJLQRJTKOYJNO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 140.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.08, ALogP 7.29, HBA 6, HBD 3, PSA 95.32, QED 0.17
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCC(C)C)CC3)s2)cc1
InChIKey: YCCULQLBJFSHOY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.63, ALogP 4.24, HBA 7, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OCc4cccs4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: XNRUIJRZNKMSKR-OKCMQTCBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.8, ALogP 6.63, HBA 5, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CCN(CC)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: HSEYIRIPPJQNEC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.48, ALogP 5.79, HBA 6, HBD 1, PSA 84.19, QED 0.3
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2[nH]1
InChIKey: PHRAGEJGGMAACS-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.56, ALogP 3.13, HBA 5, HBD 2, PSA 60.08, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: AIGWIEWLFLLFAA-RGEXLXHISA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.47, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: VHWZAEAAVMQXTN-AEFFLSMTSA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Radioligand Binding Assay: Radioligand binding assays using recombinant CHO cell membranes expressing human GlyT1: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 502.47, ALogP 3.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(Cl)c1)C(=O)c1ncccc1C2=O
InChIKey: VPOWIHFMIQXZDF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.74, ALogP 3.63, HBA 6, HBD 0, PSA 86.47, QED 0.4
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1.Cl
InChIKey: ZGIQZWXRAAZMKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 174.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.42, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)c1
InChIKey: ONRUCWPTBOHFGA-QHCPKHFHSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 356.47, ALogP 4.62, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): Cc1cnc(Nc2ncccc2OC(C)c2cccc(C(=O)NCc3ccc(F)c(Cl)c3)c2)s1
InChIKey: HVZLMWMBDOEROS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 497, ALogP 6.45, HBA 6, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1OC
InChIKey: REXOPODAAFIDIW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 452.52, ALogP 2.54, HBA 10, HBD 3, PSA 120.53, QED 0.46
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-AWEZNQCLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58