lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChIKey: SYLCHGGIDVOGEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 292.39, ALogP 2.93, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JVNBTUBJQULATA-MPRRLMHKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 650.52, ALogP 6.32, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CCCCCCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: FMFCJXUIYWQUTB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 328.37, ALogP 3.19, HBA 6, HBD 1, PSA 101.03, QED 0.71
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccc(C(=O)NO)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: ISMNINMRVQJRQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 525.53, ALogP 4.47, HBA 7, HBD 2, PSA 82.34, QED 0.29
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: CJZPFBPNSMNQMT-QHRILEICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 623.7, ALogP 3.74, HBA 7, HBD 3, PSA 109.36, QED 0.28
Compound (SMILES): NC(=O)c1ccc(Nc2ccncn2)cc1
InChIKey: KZRLONVLCSQCGQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 214.23, ALogP 1.32, HBA 4, HBD 2, PSA 80.9, QED 0.81
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(cc5n4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: SRTIXEOVRQSJJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 496.57, ALogP 3.42, HBA 8, HBD 2, PSA 105.28, QED 0.44
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1cc(S(=O)(=O)C2CC2)cn1
InChIKey: CKDRXQFLSZIDBI-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.51, ALogP 2.41, HBA 8, HBD 1, PSA 103.18, QED 0.73
Compound (SMILES): Cc1ccnc(OCCC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)c1.Cl.Cl
InChIKey: DXDXNXMFDHSVKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.72, ALogP 6.22, HBA 6, HBD 1, PSA 81.12, QED 0.28
Compound (SMILES): CCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KKLRCEUOYJHRQZ-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.41, ALogP 0.37, HBA 5, HBD 3, PSA 103.01, QED 0.71
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Br)ccc2[nH]1
InChIKey: RWWLGKACWRSPLP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.29, ALogP 3.84, HBA 5, HBD 2, PSA 84.08, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1O
InChIKey: AOFDQEDHVOKUFO-DHDCSXOGSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.27, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: UBYIPTXVDYYVRH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: SJLWITKKKDXWHU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCO[C@@H]2OCC3)cc1F
InChIKey: HGFKQJPTFSAUJM-WBVHZDCISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.94, ALogP 3.69, HBA 7, HBD 2, PSA 89.55, QED 0.7
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZYOZNFAAVUNFEH-KDXMTYKHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 672.83, ALogP 7.86, HBA 6, HBD 0, PSA 76.79, QED 0.08
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCC2)c1
InChIKey: XYMVFRIDUJZHKD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 323.48, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: BPNJTPQLLKWRCQ-MUUNZHRXSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 593.72, ALogP 5.47, HBA 9, HBD 3, PSA 134.36, QED 0.28
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.4, ALogP 1.55, HBA 5, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cncc(F)c3)ccn2)n1
InChIKey: BACWQOZGXXKXPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: QCISRXOREXVJGP-NEWQXWLQSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HBUKKEFQANLSNF-XLKFHUSGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: VBLWVMZZPNUJQG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.59, ALogP 6.59, HBA 7, HBD 1, PSA 73.58, QED 0.23
Compound (SMILES): O=c1[nH]c2ncccc2n1-c1nc(N2CCCNCC2)ccc1F
InChIKey: KFZUUBTXADKRMC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.35, ALogP 1.05, HBA 6, HBD 2, PSA 78.84, QED 0.74
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: NXAAKHCPTDKXEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 510.48, ALogP 3.42, HBA 9, HBD 1, PSA 127.36, QED 0.45
Compound (SMILES): O=C(NCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)[C@@H]2O)nn1)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: AZGKFZMIEHYEIQ-JSROOMOBSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 expressed in Escherichia coli XL1 blue in presence of BSA by direct fluorescence polarization titration assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1009.95
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: FXEDKMUQMQIZCH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.35, ALogP 4.14, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): CCN(Cc1cccs1)C(=O)C[C@H](O)c1ccccc1
InChIKey: URHWZMUTIDASIS-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 52023 nM (pChEMBL 4.28000020980835)
Descriptors: MW 289.4, ALogP 3.22, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)c1
InChIKey: VKWYSWUPSHLMKG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 20170 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.6, ALogP 5.04, HBA 8, HBD 1, PSA 98.48, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: XXCUGSZWHARNTF-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.4, ALogP 4.47, HBA 5, HBD 1, PSA 81.43, QED 0.65
Compound (SMILES): CN(c1cccc(S(C)(=O)=O)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: IFTCODKQCZXXCX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human recombinant LRRK2 expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.46, ALogP 3.8, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCOC(=O)NCc1cccc(Nc2nc3ccccc3n3c(C)nnc23)c1
InChIKey: XJFXQXOJNRHQEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.42, ALogP 3.58, HBA 7, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: OJXUDJGYUXMSAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 635.68, ALogP 4.68, HBA 9, HBD 3, PSA 140.23, QED 0.24
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: WPGANNZXGQRRRS-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.52, ALogP 5.84, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1
InChIKey: ZJTPWNRJJWBBAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.57, ALogP 2.22, HBA 8, HBD 0, PSA 95.67, QED 0.72
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(CN)CC2)Cc2ccc(F)cc2)cc1
InChIKey: VCJBZNNAMJPDEP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.47, ALogP 2.9, HBA 4, HBD 1, PSA 73.36, QED 0.84
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncccn1.NC(CO)(CO)CO
InChIKey: IHGONDAMSULORB-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.76, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.72
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIKey: LQPMUWJSMPISMF-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.2, ALogP 4.72, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Nc1cccnc1-c1cccc(C(=O)Nc2cccc(C(F)(F)F)c2-c2cccnc2)c1
InChIKey: VGQPJPRUFUESGZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.42, ALogP 5.66, HBA 4, HBD 2, PSA 80.9, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: MCYPQOJKAWBJQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 356.43, ALogP 1.98, HBA 7, HBD 1, PSA 78.79, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)=N\NC(=O)c1ccncc1
InChIKey: LNNMSRHXGYZWKM-RLANJUCJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in 293-F cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 secs enzyme immunoassay
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 544.57, ALogP 4.24, HBA 8, HBD 3, PSA 146.53, QED 0.15
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncon3)ccc12
InChIKey: RPJWVSTULWOXEQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.93, ALogP 5.55, HBA 7, HBD 1, PSA 107.21, QED 0.32
Compound (SMILES): CCN(CCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: SRLAQTQDZXPEAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 576.65, ALogP 4.51, HBA 9, HBD 1, PSA 108.7, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NC(=O)C(F)(F)F)cc2)cc1
InChIKey: UWTGAFLTVDIPIU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.39, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2n1Cc1cccs1
InChIKey: OLXYVGUWYKLFSS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.4, ALogP 4.08, HBA 6, HBD 0, PSA 78.03, QED 0.4
Compound (SMILES): CC(C)=Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: WVOATLASLUXFNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.28, ALogP 3.79, HBA 4, HBD 2, PSA 72.94, QED 0.87
Compound (SMILES): COCOc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: RTQVMPUWTJFEJK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.55, ALogP 4, HBA 6, HBD 1, PSA 58.18, QED 0.35
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](NCc2ccncc2)CC1
InChIKey: LRAYDDALOVGUIE-RQNOJGIXSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.61, ALogP 6.14, HBA 7, HBD 2, PSA 90.88, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc(C#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)s1
InChIKey: URQGRHOFEKBGRI-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 588.65, ALogP 4, HBA 12, HBD 1, PSA 152.91, QED 0.24
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3ccccc3Br)c2c1
InChIKey: GBYYCQCRVAFUJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 464.39, ALogP 5.62, HBA 4, HBD 3, PSA 61.87, QED 0.33
Compound (SMILES): Cc1cc(OCCn2ccc3ccc(OCC(=O)O)cc32)cc(C)c1Cl
InChIKey: AGPLGMAGZCSFPI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 11610 nM (pChEMBL 4.929999828338623)
Descriptors: MW 373.84, ALogP 4.45, HBA 4, HBD 1, PSA 60.69, QED 0.66
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccn3)cc2O)n1
InChIKey: GRKGUIHCZADGOS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 288.29, ALogP 1.79, HBA 7, HBD 2, PSA 101.13, QED 0.76
Compound (SMILES): Clc1ccc(-c2nc3ccccc3[nH]2)cc1Cl
InChIKey: HFRQRSXRKCUENZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.13, ALogP 4.54, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: TVAILZNJDVCYJC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.63, ALogP 4.25, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCC(=O)O
InChIKey: LICFJLZUXHZCTM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 54.33 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.62, ALogP 4.64, HBA 4, HBD 3, PSA 91.56, QED 0.45
Compound (SMILES): Cc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: JROWLWDSDQKCPO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 417.94, ALogP 5.33, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: MUVRAJOBAYVMHB-DOENSCIESA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 18.69 nM (pChEMBL 7.730000019073486)
Descriptors: MW 4130.83
Compound (SMILES): COc1nc2c(C)cccc2cc1C(=O)C1C(=O)CCCC1=O
InChIKey: VHMZGSGJYNNMBE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.34, ALogP 2.67, HBA 5, HBD 0, PSA 73.33, QED 0.64
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OC/C=C/COc3ccccc3C(=O)N2)CC1
InChIKey: DEDJCEQXHPYCKY-RTLBZRNLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Cathepsin Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DDT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat LSubstrate (20 uM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem). Z=Benzyloxycarbonyl. AMC=7-Amino-4-Methyl-Coumarin. Final volume: 100 uL. Excitation 360 nm, Emission 465 nm. Enzyme is added to the substance dilutions in 96-well microtitre plates and the reaction is started with substrate. Fluorescence emission is measured over 20 minutes, during which time a linear increase is observed in the absence of inhibitor.
Measurement: IC50 = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 543.36, ALogP 3.13, HBA 5, HBD 2, PSA 100.45, QED 0.45
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cnn(Cc4ccccc4)c3)sc12
InChIKey: GELAGPPHKOHLGO-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.55, ALogP 3.47, HBA 7, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): Cc1c(-c2nc3ccccn3c2N=O)cnn1-c1ccccc1
InChIKey: NHXGXIWPSBSNHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 303.33, ALogP 3.89, HBA 6, HBD 0, PSA 64.55, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: WAYIPWXNFWMZBD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.53, ALogP 5.11, HBA 4, HBD 2, PSA 85.44, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc2ccccc12
InChIKey: PGWOBCNTPPHTAD-ZHACJKMWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1
InChIKey: KYHZWYOJTBVISH-FCHUYYIVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.54, ALogP 3.67, HBA 6, HBD 4, PSA 117.27, QED 0.43
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3C(F)(F)F)ccc2-c2nc(-c3c(F)cncc3Cl)[nH]c21
InChIKey: PJJCTEQHJAKFBE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 169.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.88, ALogP 6.98, HBA 3, HBD 1, PSA 50.8, QED 0.23
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(Cl)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LKGCMKWVVVFMKA-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 338.75, ALogP 0.57, HBA 4, HBD 4, PSA 129.72, QED 0.63
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](O)C3)c2)nc(C(F)(F)F)c1
InChIKey: FJFFHTJCAMKGQO-BTQNPOSSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.35, ALogP 2.56, HBA 5, HBD 2, PSA 88.68, QED 0.85
Compound (SMILES): CC(=O)N1C[C@H](C)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LIWILYFAWRFIOH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.47, ALogP 3.23, HBA 7, HBD 1, PSA 120.62, QED 0.6
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: OFWTVYGENKUADQ-UEIGIMKUSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCC[C@H]3CO)nc2)c1.Cl.Cl
InChIKey: BFILLIIJBSZIRD-RMRYJAPISA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.44, ALogP 1.02, HBA 6, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: UGEVSBDNQLQEOL-CYFREDJKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.55, ALogP 5.54, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1C=CN(C2SC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: DSGZAUOJOJLXSQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 88590 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.8, ALogP 3.57, HBA 6, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: ZJAHIUIZCYFUIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 589.09, ALogP 6.69, HBA 6, HBD 3, PSA 122.38, QED 0.16
Compound (SMILES): NC(=O)c1cnc(NC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)s1
InChIKey: FRKXNQHZCGIDND-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.61, ALogP 2.52, HBA 9, HBD 2, PSA 146.27, QED 0.48
Compound (SMILES): O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: BXIRJEUENUYXJG-QPJJXVBHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.33, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(N)n2c(=O)c3ncccc3c(=O)n2C1c1ccccc1O
InChIKey: CQVZYKXHVWHDDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 380.36, ALogP 0.56, HBA 9, HBD 2, PSA 129.44, QED 0.64
Compound (SMILES): CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: CHXCSAJHBCJILL-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.68, ALogP 2.12, HBA 5, HBD 1, PSA 81.67, QED 0.91
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: ASQPMDPRTAFGOW-HKBQPEDESA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 714.82, ALogP 5.74, HBA 11, HBD 4, PSA 172.69, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ICPLFHYPGUSENU-WRRBQJLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 6074 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1397.6
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)[C@H]3CC[C@H](CN)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QHWVHFCEYMEGCM-VDVKDMFPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Ionworks electrophysiology method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.55, ALogP 4.34, HBA 3, HBD 1, PSA 70.12, QED 0.83
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4cccs4)cc3)c12
InChIKey: MDWDLNIDUNDEFN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.45, ALogP 4.32, HBA 4, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: ZPZJYFUGFRSUGC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.58, ALogP 6.08, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): COc1ccc2occ(C(=O)Nc3cccc(C)c3)c(=O)c2c1
InChIKey: NJBADNQZHNTSHT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.32, ALogP 3.36, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human HEK293 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.35, ALogP 1.98, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CN[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: GVJVTZIRACSJPP-QBNMFFNISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 508.62, ALogP 4.49, HBA 7, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): Nc1sc(-c2ccccc2C(=O)NCCCCCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: INHVHVABDDQLDR-IYRWRCLLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 815.88, ALogP 6.07, HBA 13, HBD 6, PSA 197.74, QED 0.05
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(F)(F)CN(C)C)c1O
InChIKey: PKRCLNSGCJCCMS-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.9, ALogP 3.2, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): Nc1ccc2c(c1)Oc1c(NCCN3CCOCC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: WDPWOICOTFAKFR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.43, ALogP 2.26, HBA 8, HBD 3, PSA 119.05, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCC5CCNCC5)ncnc43)C2)n1
InChIKey: KGLQVHSLHDKNTQ-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.52, ALogP 2.07, HBA 8, HBD 3, PSA 109.65, QED 0.56