lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(C(=O)Cc2cccc(Cl)c2)C(C)C)cc1OC
InChIKey: IRLAVVLEPYCZBF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.06, ALogP 5.63, HBA 6, HBD 1, PSA 85.69, QED 0.28
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: UYXVOXQMQIUENM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.55, ALogP 4.63, HBA 6, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCOCC3)cc2)c[nH]1)c1cccc(Cl)c1
InChIKey: OMUPVSAQBBZOJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 462.94, ALogP 4.2, HBA 5, HBD 3, PSA 98.93, QED 0.4
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cc2)cc1
InChIKey: SLMYCJOJXKYEKF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.53, ALogP 6.04, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(C(C)C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KXYZXPAKZCKVCR-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 454.55, ALogP 5.79, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): Cc1ccc(-c2cn(CCN3CCCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: SARNNVTUWBERKH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.51, ALogP 3.71, HBA 7, HBD 1, PSA 93.26, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccccc1O)N1CCN(c2ccccn2)CC1
InChIKey: ARPWBQZXQIRDJX-CPNJWEJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.37, ALogP 1.65, HBA 5, HBD 2, PSA 81.06, QED 0.66
Compound (SMILES): [2H]C1(O)C=CCN(C)C1
InChIKey: GLDHZKQYHDFALD-RAMDWTOOSA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of Desulfovibrio desulfuricans (strain G20) CutC assessed as reduction in TMA by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 113.16, ALogP -0.15, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)N1CCC[C@H](c2ccnc3ncnn23)C1
InChIKey: BSZQESOEXLPIBQ-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.38, ALogP 2.15, HBA 6, HBD 0, PSA 72.62, QED 0.73
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1CC#N
InChIKey: QZFVGPYRMVLLFY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.25, ALogP 2.92, HBA 3, HBD 0, PSA 64.41, QED 0.48
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: MUQUCDGUXQHFAN-WCJQXVFBSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by AlphaLISA assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 596.68, ALogP -1.24, HBA 8, HBD 8, PSA 211.98, QED 0.16
Compound (SMILES): O=C(c1ccc(-c2cn(Cc3ccccc3)nn2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: GOUNVXUHOUJWLL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 466.54, ALogP 4.43, HBA 6, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
InChIKey: BSJSHEXWIGDLOO-SNVBAGLBSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residue incubated for 1 hr by Western blot analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.41, ALogP 0.91, HBA 10, HBD 1, PSA 115.41, QED 0.78
Compound (SMILES): O=c1ccc(-c2ccc3cc[nH]c3c2)cn1Cc1ccccc1
InChIKey: ONOUVVHHDHTWFF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 300.36, ALogP 4.04, HBA 2, HBD 1, PSA 37.79, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC(F)F)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: IDFGVAKRSVUJAR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.61, ALogP 4.78, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): COc1cc2cc([N+](=O)[O-])c(=O)oc2c([N+](=O)[O-])c1OC
InChIKey: FDTZMVDQVRHEBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 296.19, ALogP 1.63, HBA 8, HBD 0, PSA 134.95, QED 0.47
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1c[nH]c(-c2ccc(Cl)cc2)c1
InChIKey: CHSCEDQTDOQXSS-AWEZNQCLSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 392.79, ALogP 2.82, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): Cc1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: DICRRDIVNYFTQW-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.35, ALogP 2.98, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: NFVMOVDFHPHEHQ-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.48, ALogP 2.63, HBA 7, HBD 1, PSA 120.23, QED 0.58
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(OC5CNC5)c(C)n4)n3)cc12
InChIKey: FCSWORJMSDWUOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 433.48, ALogP 1.31, HBA 10, HBD 3, PSA 123.81, QED 0.42
Compound (SMILES): CC(C)Oc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIKey: RAWMGKWPVLLSHP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.58, ALogP 4.04, HBA 7, HBD 2, PSA 92.95, QED 0.56
Compound (SMILES): O/N=C/c1cc(Cl)cc(CN2CCN(c3ccncc3)CC2)c1O
InChIKey: HSRDSKPYSLWCCY-RGVLZGJSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 346.82, ALogP 2.57, HBA 6, HBD 2, PSA 72.19, QED 0.51
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: AFBARBOQEJYQMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: BXIILUZVZWPGIM-HSZRJFAPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 654.63, ALogP 6.35, HBA 5, HBD 0, PSA 83.99, QED 0.12
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CC[N+](C)(C)CC4)cc2)CCC3)cc2sccc21
InChIKey: NFKHVIVGMORTOE-UHFFFAOYSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 529.73, ALogP 6.06, HBA 5, HBD 1, PSA 46.5, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CC45CC5)c3)nn(-c3nc(C(=O)O)cs3)c2CCC2CC2)cc1F
InChIKey: IWLRASIOXMYZEJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 616.74, ALogP 5.57, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): CC(=O)[C@@H](N)CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIKey: HERDOGZHIJKEBV-FXQIFTODSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae NDM-1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.29, ALogP -2.54, HBA 7, HBD 6, PSA 179.05, QED 0.24
Compound (SMILES): C/C(=N\Cc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: RLBBDEFOYCZVDK-XDHOZWIPSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 293.32, ALogP 3.51, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCCC(CO)C1
InChIKey: ZRVVOMWYBLFQTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 302.42, ALogP 2.06, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1Cl)c1ccccc1Cl
InChIKey: IIHCVOAZCSLENS-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.19, ALogP 3.83, HBA 3, HBD 0, PSA 47.03, QED 0.81
Compound (SMILES): NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3)nn12
InChIKey: WCRCQGGPLLIBNJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 443.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.91, ALogP 2.45, HBA 5, HBD 1, PSA 101.01, QED 0.66
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2n1
InChIKey: VSIGLNNKFPHDNS-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 411.34, ALogP 1.68, HBA 8, HBD 1, PSA 99.75, QED 0.66
Compound (SMILES): CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)(C)S(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: IOKMOUMQTHQTFE-XHPANXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 686.9, ALogP 3.49, HBA 8, HBD 2, PSA 155.14, QED 0.22
Compound (SMILES): NC(=O)C(SCCc1cccc(C(F)(F)F)c1)C1CCCC1
InChIKey: XJUBSNXDDPXBTH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.4, ALogP 4.03, HBA 2, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@@H]2C)n1
InChIKey: PUBXMMWSRUCMJH-TXEJJXNPSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.45, ALogP 1.9, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)c3ccccc3)Cc3cc(Cl)ccc32)CC1
InChIKey: KDPVXCXVKVYSJN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.99, ALogP 5.01, HBA 3, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CCCn1c(=O)c2cccc(F)c2n2c(=S)[nH]nc12
InChIKey: XBKUXOLIYAXVGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 278.31, ALogP 2.26, HBA 5, HBD 1, PSA 55.09, QED 0.73
Compound (SMILES): O=C1N=C(O)/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: LGBZKEHHLJVTBV-WOJGMQOQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.42, ALogP 4.64, HBA 5, HBD 1, PSA 97.66, QED 0.56
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCO)C3CCCCC3)c(=O)[nH]c12.Cl
InChIKey: NMFDMALDUNWPKI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 510.57, ALogP 3.79, HBA 6, HBD 5, PSA 134.76, QED 0.3
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: NBUIWUDKADDAKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 597.56, ALogP 2.18, HBA 11, HBD 2, PSA 169.83, QED 0.35
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c(Cl)c4)c4c(N)nccn34)C2)COC1
InChIKey: PLYCDYCABTZOTF-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 614.03, ALogP 5.04, HBA 8, HBD 2, PSA 127.74, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2cccc(F)c2)=N\O)c2nonc12
InChIKey: RBEQPIFORVAVQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 331.26, ALogP 2.71, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIKey: NMZVIWOTEADWGH-VQULWNMGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4147.68
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: FVANEFQOAUJITQ-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 34190 nM (pChEMBL 4.46999979019165)
Descriptors: MW 328.39, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccc(/C=C2\C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)\C2=N\NC(N)=O)cc1
InChIKey: QQRZWCNIUCYKNF-ZVKBLICTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 617.92, ALogP 8.41, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): O=C(c1cc2cccnc2n1-c1ccnc(F)c1)N1CC(F)C1
InChIKey: DGVDBEGSUSZBRM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 314.3, ALogP 2.35, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): CN1CC(=O)NC1=O
InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN-thalidomide binding domain expressed in Escherichia coli by measuring baseline corrected normalized fluorescence by MST based assay
Measurement: Ki = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 114.1, ALogP -0.83, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): CCCCC(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(=O)OCC
InChIKey: DEXIRCWPIAOKEJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 397.44, ALogP 2.8, HBA 10, HBD 1, PSA 112.37, QED 0.45
Compound (SMILES): C=CCOc1ccccc1CN(C(=O)c1noc(C)c1[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIKey: ZRKXLKUYGQJJMY-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 437.41, ALogP 4.03, HBA 8, HBD 0, PSA 117.17, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2CCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: YAXOKWCPGVZKDQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 337.35, ALogP 1.06, HBA 9, HBD 2, PSA 133.31, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UMYGCMORXGSBRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 556.3 nM (pChEMBL 6.25)
Descriptors: MW 443.46, ALogP 0.81, HBA 7, HBD 4, PSA 190.6, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=S)Nc1ccc(Cl)cc1
InChIKey: NVSUOXOHGLBNDU-BSDSXHPESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 501.91, ALogP 4.43, HBA 5, HBD 3, PSA 80.85, QED 0.53
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-SHUQQBQHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): COc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)c3cc(-c4ccc(S(=O)(=O)O)cc4)cnc32)cc1
InChIKey: LUBUDKVCCKRAAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.52, ALogP 5.52, HBA 7, HBD 1, PSA 124.56, QED 0.18
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4ccncc4)c3)cc21
InChIKey: FKQOEFTVOPIHMO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of GST-tagged CBP bromodomain (1082 to 1197 residue) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using SGRG-K(Ac)-GG-K (Ac)-GLG-K (Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.46, ALogP 4.09, HBA 3, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): S=c1[nH]nc(-c2cccc(-c3ccccc3)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: OYECGFMCDXFCKE-VUTHCHCSSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 462.58, ALogP 6.74, HBA 5, HBD 1, PSA 55.2, QED 0.22
Compound (SMILES): CO[C@]12C=CC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIKey: ZGKVSNGVCSJFTE-LEBBCELKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.0325 nM (pChEMBL 10.489999771118164)
Descriptors: MW 383.49, ALogP 2.38, HBA 5, HBD 2, PSA 62.16, QED 0.77
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIKey: QFPQMHJTEAHDCI-MQHAVPDFSA-N
Target: Fibroblast growth factor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92915
Assay: Binding affinity to human recombinant FGF14 expressed in Escherichia coli BL21 assessed as dissociation constant by SPR analysis
Measurement: Kd = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 688.91, ALogP 3.65, HBA 8, HBD 3, PSA 160.21, QED 0.23
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(OC)cc2OC)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: JPNYLUMUCOZITC-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 737.85, ALogP 4.53, HBA 10, HBD 2, PSA 168.85, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: RIJVZFKNHZPMSM-AFEGWXKPSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 670.85, ALogP 6.26, HBA 6, HBD 4, PSA 142.7, QED 0.12
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(OC3COC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: YTFTVXGKMYSGAV-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.39, ALogP 2.05, HBA 8, HBD 1, PSA 96.09, QED 0.59
Compound (SMILES): Cc1cc2nc(N[C@H]3C[C@H](F)C3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: FORRSFSVIFHJBA-IYARVYRRSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.49, ALogP 3.85, HBA 6, HBD 1, PSA 57.18, QED 0.65
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1
InChIKey: GRAXWJMKESEPHA-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.31, ALogP 2.83, HBA 5, HBD 1, PSA 86.09, QED 0.62
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3)ccnc2cc1OCCCCCCC(=O)NO
InChIKey: GHRAGOBMSUDFEQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal Flag tagged HDAC1 (1 to 482 residues) expressed in SF9 cells using Ac-peptide substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by microplate reader method
Measurement: IC50 = 18.49 nM (pChEMBL 7.730000019073486)
Descriptors: MW 623.67, ALogP 5.67, HBA 10, HBD 3, PSA 153.9, QED 0.08
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIKey: PDCTYLGNLQBHPC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.62, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])c3c([N+](=O)[O-])cccc23)c1
InChIKey: DEBLYSMOATYNAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human AKR1C4 using S-tetralol as substrate in presence of NADP by fluorescence method
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.29, ALogP 4.1, HBA 6, HBD 2, PSA 135.61, QED 0.52
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc(OC)c1O
InChIKey: YXDZLKZATHLEFT-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 3.38, HBA 9, HBD 2, PSA 110.11, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccncc1=O
InChIKey: TVNOODSWHKAMMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.3, ALogP 1.43, HBA 4, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)c2cc1OC
InChIKey: NTNIFBCWLDWZSU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 436.42, ALogP 4.92, HBA 6, HBD 2, PSA 85.37, QED 0.45
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCOCCC(=O)N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C1=O
InChIKey: UTADBDSTGKXZBY-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1048.16
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: OKFBQQJGLVOOFV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.95, ALogP 4.99, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIKey: RIMYRYFPLGXSJI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 382.49, ALogP 2.19, HBA 7, HBD 0, PSA 66.63, QED 0.68
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N(C)c1ccc(Cl)cc1)C(=O)OC2
InChIKey: AQTOCDIIOYZLKO-LHHJGKSTSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 443.93, ALogP 4.97, HBA 5, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c(F)c1
InChIKey: RCQGNGSBZNZXOV-SJLPKXTDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.98, ALogP 6.34, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1cccnc1
InChIKey: BYLMCVWEUMKMAG-YSNLIDFFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 544.78, ALogP 8.29, HBA 4, HBD 2, PSA 71.45, QED 0.21
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YNJLPUNKRNXONY-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.71, ALogP 1.82, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(CCCCCc3ccccc3)C(=O)CC2)cc1OC
InChIKey: PWVKTJMOHHZXMC-UHFFFAOYSA-N
Target: Phosphodiesterase isozyme 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V67
Assay: Inhibition of PDE4 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 380.49, ALogP 4.44, HBA 4, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2cnccc12
InChIKey: JXXARRDMOCTVLL-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.41, ALogP 4.65, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): C[C@H]1COCCN1c1c(NC(=O)Nc2cnc(OC3CCN(C)CC3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: JHTQRCYHYHIBBB-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 529.02, ALogP 4.76, HBA 7, HBD 2, PSA 91.85, QED 0.49
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
InChIKey: IVBCTFVBWGUGKC-DXPJPUQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 487.57, ALogP 4.63, HBA 5, HBD 2, PSA 56.42, QED 0.46
Compound (SMILES): O=C(O)CN1CC(=O)Oc2ccccc21
InChIKey: FYMAUNOZQOLGTF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 207.19, ALogP 0.5, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Fc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: VBRFYTXQKPWMEZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 260.3, ALogP 2.78, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cn(Cc3ccccc3)c3ccccc13)CC2
InChIKey: SKNHXCSKTRUJHI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/cyclin C (unknown origin) using RBER-IRStide as substrate incubated for 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471, ALogP 5.51, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(-n2ccnc2)n1
InChIKey: NBMYKYIARTVONI-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 376.46, ALogP 2.48, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: VLSNXLPXZLYNBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.7, ALogP 5.07, HBA 7, HBD 5, PSA 151.47, QED 0.15
Compound (SMILES): Cl.NC(COC(=O)SCc1ccccc1CCc1ccccc1)C(=O)O
InChIKey: IBJFXSWWZKLPIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 359.45, ALogP 3.25, HBA 5, HBD 2, PSA 89.62, QED 0.7
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2cc(I)c3ccccc3c2CN2CCC(C(=O)O)CC2)CC1
InChIKey: NINZGRDCQSCTKG-MXVIHJGJSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.49, ALogP 6.72, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): O=C(NCCCCCCCCNC(=O)NCc1ccco1)NCc1ccco1
InChIKey: DRLPUJMGAKEDRP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 390.48, ALogP 3.51, HBA 4, HBD 4, PSA 108.54, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: CMRYDTWIPSSXBP-DMRUZIJISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2215.49
Compound (SMILES): Cc1cc(CC(=O)N[C@@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)C(=O)NC2(C#N)CC2)on1
InChIKey: VRLNXLKNWDZCJK-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.57, ALogP -0.27, HBA 9, HBD 2, PSA 161.53, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4OC)cc3)c2cc1OC
InChIKey: YYSCPOMVTCRMSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.46, ALogP 4.65, HBA 7, HBD 2, PSA 94.6, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4cccc(F)c4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: QNHNRNBGNGFGJG-LPOKKUQKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 489.89, ALogP 4.48, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CO[C@@H]1[C@H](NC(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DCHKISSMZIQZRF-ZTUXULFESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.55, ALogP 4.27, HBA 6, HBD 2, PSA 86.52, QED 0.38
Compound (SMILES): O=C(CCN1CCCc2ccccc21)N1CCC1
InChIKey: VDGCBKQFUSCJOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.81