lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: VMPKPSHIYIYJEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.42, ALogP 4.18, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): COc1ccc(COc2ccc(NCc3ccc(N4CCN(C(C)=O)CC4)cc3)nn2)cn1
InChIKey: GGSULVYXXDWWSL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human whole blood assessed as reduction in LPA level after 1 hr by rapidFire based MS/MS analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.53, ALogP 2.74, HBA 8, HBD 1, PSA 92.71, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)OCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: NRIWJDFGJAEJRF-VBHAUSMQSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.72, ALogP 2.47, HBA 12, HBD 4, PSA 183.94, QED 0.16
Compound (SMILES): CCCCNNC(=O)c1cccs1
InChIKey: IQWVCXCHLBGGRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of HDAC3 in HEK293 cell lysates pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 198.29, ALogP 1.78, HBA 3, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCOC(=O)OCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: IYSIPEAXDMBPQP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 557.56, ALogP 5.54, HBA 10, HBD 0, PSA 120.64, QED 0.2
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)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: GRDDQMKSGJAXKB-UZFCQPTCSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2171.37
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2ncsc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OZPZZTOTVRAVJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.52, ALogP 3.22, HBA 7, HBD 0, PSA 83.47, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/C(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)C2CCCC2)O1
InChIKey: GMYSSCNBOCLQGF-XKZIYDEJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.45, ALogP 4.76, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccc(F)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIKey: ZILVDQSEUOVSBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 by chemiluminescent enzyme method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.48, ALogP 3.93, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OMYOUCJVJYJITH-CQCNNJTASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFFR2 (unknown origin) expressed in mouse NIH3T3 cells by receptor selection and amplification technology assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): C#CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: AKMSYPYWPJSTGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.43, ALogP 2.11, HBA 4, HBD 2, PSA 90.98, QED 0.78
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCNC(=O)c3ccc(-c4c5ccc(=N)c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c(C(=O)O)c3)CC1)c1ccccc1NC2=O
InChIKey: FNUIFJVXOXJVGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1028.2
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: RGXJEOGAMRWBRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.28 nM (pChEMBL 8.369999885559082)
Descriptors: MW 545.72, ALogP 6.48, HBA 6, HBD 3, PSA 92.71, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ISYQHZMNRMKGOH-VJUOEERUSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 584.74, ALogP 2.89, HBA 12, HBD 4, PSA 191.78, QED 0.18
Compound (SMILES): CCC(=O)Nc1nc2ccc(-c3ccc4ncn(CCc5c[nH]c6ccccc56)c(=O)c4c3)cc2[nH]1
InChIKey: LSOJMWRTJMDWFW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 329.81 nM (pChEMBL 6.480000019073486)
Descriptors: MW 476.54, ALogP 5.01, HBA 5, HBD 3, PSA 108.46, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1
InChIKey: OSAZCVNAQYUWII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.41, ALogP 4.4, HBA 5, HBD 3, PSA 109, QED 0.39
Compound (SMILES): Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3nnc(C)o3)CC2)n1
InChIKey: YFDNXWTWDPWCOC-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by automated Qpatch clamp assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 461.45, ALogP 3.16, HBA 8, HBD 0, PSA 102.83, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: BIUNJCSTWLBNFS-HKUYNNGSSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.45, ALogP 3.12, HBA 5, HBD 2, PSA 78.6, QED 0.82
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5(C)CC(O)(C4)CC3(C)C5)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: PJOHLOWXJFJMOG-DEFXNRNFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of human FKBP12 assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.68, ALogP 2.59, HBA 6, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12
InChIKey: OTTOCUYGSZUQOI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.44, ALogP 2.58, HBA 7, HBD 2, PSA 101.6, QED 0.66
Compound (SMILES): O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: GTRNJJUMVMBKFV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 414.51, ALogP 5.64, HBA 4, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2Cl)[C@@H](O)[C@H]1O
InChIKey: GXCWWPOLTDQUHI-ZCIWVVNKSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 641.15, ALogP 2.65, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): CC(C)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: ZWVQGRNZPMCKOJ-ZQAZVOLISA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 590.74, ALogP 5.83, HBA 6, HBD 1, PSA 104.22, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCc2ccccc2F)nc1=O
InChIKey: RZLXOQKSKXMYLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as reduction in cAMP hydrolysis by HTRF based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.37, ALogP 3.19, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2)C1CC1
InChIKey: YNQHJQYJLVBLHB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.56, ALogP 4.55, HBA 6, HBD 1, PSA 71.78, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC3CC3(F)F)C[C@H]12
InChIKey: SLINDUCBZWRWNA-VOXIZFLGSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.33, ALogP -0.78, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCCCCCCCCCCCOc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: DOWWLAIXNKDBSW-VBHAUSMQSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FAAL28 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 592.72, ALogP 2.47, HBA 12, HBD 4, PSA 183.94, QED 0.16
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCC(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: JQKJWDFQBYGCOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 608.22, ALogP 7.91, HBA 6, HBD 3, PSA 92.71, QED 0.16
Compound (SMILES): Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)n1
InChIKey: JCGXVWCLMLBCHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.93, ALogP 3.79, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: MCLKDRXUGQWORC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1
InChIKey: RXCJZPBISMXQDN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 647.07, ALogP 5.33, HBA 11, HBD 4, PSA 165.41, QED 0.07
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
InChIKey: GZSBAXVVAPODNV-WDYVLNGVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 764.97, ALogP 10.79, HBA 4, HBD 4, PSA 98.66, QED 0.05
Compound (SMILES): CCNC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIKey: UCBFFSCNFDWWSG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 559.09, ALogP 4.9, HBA 8, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: UOMZJZLXDZFENX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 231.04, ALogP 2.34, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccccc3C#N)CC2)cc1
InChIKey: DQZAHERLIYHMBX-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.55, ALogP 3.8, HBA 6, HBD 1, PSA 68.96, QED 0.57
Compound (SMILES): CCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: FADWKFKHYXANRV-NEMIEIFKSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using butyrylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 20160 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.56, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CCl)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: FRTFRUYQUIDBPR-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 636.15, ALogP 2.07, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](C(N)=O)CC4)nc32)cc1
InChIKey: JDUQEHFYOAZGKI-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.41, ALogP 1.68, HBA 8, HBD 2, PSA 120.84, QED 0.7
Compound (SMILES): O=C(O)c1csc2cc(N3C4CCC3CC(F)(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12
InChIKey: KGSIPXGKNKUPIP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 616.63, ALogP 8.09, HBA 7, HBD 1, PSA 85.03, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C3CC3)C(F)(F)F)c2=O)nc1
InChIKey: QZVXOKNSCBKFRN-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 616.63, ALogP 3.84, HBA 12, HBD 1, PSA 154.74, QED 0.28
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
InChIKey: FRVAEEMWIWELKQ-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.68, ALogP 3.62, HBA 11, HBD 2, PSA 116.57, QED 0.32
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c([S+]([O-])O)cccc12
InChIKey: QSQRFECBUPREPJ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.49, ALogP 2.93, HBA 6, HBD 4, PSA 108.92, QED 0.5
Compound (SMILES): FC(F)(F)Cc1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: SELGYLPDJDLPJJ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.39, ALogP 3.29, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O
InChIKey: PBLIHKYNMUXZRL-XEMBYONJSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.31, ALogP -1.56, HBA 8, HBD 4, PSA 139.18, QED 0.53
Compound (SMILES): CC#CC(=O)N1CCC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: HMZGUBXDLSCJRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.49, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)cc1
InChIKey: AIPICQLHLRIESB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 41.78 nM (pChEMBL 7.380000114440918)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](c2nc(C(C)(C)O)c(C)o2)CC[C@H]1C
InChIKey: SKJTYOPFRSHHKZ-GDBMZVCRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin A-induced intracellular Ca2+ release by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.49, ALogP 4.02, HBA 5, HBD 1, PSA 75.8, QED 0.84
Compound (SMILES): C[C@@H]1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cn2)C[C@H](C)O1
InChIKey: GUGHZLAJQJKGHH-OYRHEFFESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.66, ALogP 4.87, HBA 7, HBD 2, PSA 99.27, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: LYIRORGYNWPXCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 66.32 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): COc1cccc2c1C(=O)N1CCc3c([nH]c4cccc(OC)c34)[C@H]1N2C
InChIKey: FFAIVCGLKMKWII-FQEVSTJZSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C (2-854 residues) expressed in Sf9 cells incubated for 15 mins using [3H]-cGMP as substrate by liquid scintillation counting method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 363.42, ALogP 3.33, HBA 4, HBD 1, PSA 57.8, QED 0.76
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3C(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: PVYMEWFIIZLAAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.6, ALogP 5.53, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)n1
InChIKey: XWVMNVJNAULYTI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO cell membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.49, ALogP 4.8, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: RQJFPYJLJBDVLP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 499.52, ALogP 5.01, HBA 8, HBD 0, PSA 94.34, QED 0.26
Compound (SMILES): CCN(CC)CCOc1ccc2occc(=O)c2c1
InChIKey: UVZNOQWZLSDQBD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.32, ALogP 2.51, HBA 4, HBD 0, PSA 42.68, QED 0.8
Compound (SMILES): COc1cccc(-c2cnc3c4cccnc4nn3c2)c1
InChIKey: CAISXOXUGCDQGH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3ccncc3)nc(-c3ccccc3)n2)cc1
InChIKey: PXHGGTUWGFIZHB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C/CCCNc2c3c(nc4cc(Cl)ccc24)CC2C=C(C)CC3C2)ccc1O
InChIKey: KNKNYKQOFRQZRV-HWKANZROSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 588.19, ALogP 8.22, HBA 5, HBD 3, PSA 83.48, QED 0.14
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccccc1Cl)c1sccc1C
InChIKey: IJIMBHRRVMFBCK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 503.13, ALogP 5.9, HBA 5, HBD 2, PSA 52.57, QED 0.34
Compound (SMILES): CCN(CC)CCCOc1ccc2occc(=O)c2c1
InChIKey: ALAZYCIWYGSJKZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 275.35, ALogP 2.9, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HYSWJWUKPITTJW-VWJSQJICSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2508.3 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.06, ALogP 4.9, HBA 8, HBD 2, PSA 118.5, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C5CC5)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: NWLLJGVSVSXYSN-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.53, ALogP 4.09, HBA 6, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCC4CCCO4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XNKXKMIABXRUNJ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 638.72, ALogP 5.08, HBA 8, HBD 2, PSA 137.4, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccc(F)cc3)C2)cc1
InChIKey: ZJWOHCMGUADUFY-AZGAKELHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 584.53, ALogP 6.41, HBA 3, HBD 2, PSA 61.8, QED 0.33
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(N)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: DBXMGCYZCUKZRO-YFSCRWCDSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.57, ALogP 4.15, HBA 6, HBD 2, PSA 103.75, QED 0.37
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3cc(Cl)ccn3)n3nccc3n2)C1
InChIKey: KTBUQJNYPCXMFT-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.82, ALogP 2.45, HBA 7, HBD 2, PSA 84.37, QED 0.76
Compound (SMILES): C[C@](CO)(CCCCO)Nc1nc(N)nc2cc(F)cnc12
InChIKey: WFMQOJSRWAWYDQ-CQSZACIVSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.35, ALogP 1.07, HBA 7, HBD 4, PSA 117.18, QED 0.57
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: OWJCILGSOWXMQD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MEC from recombinant human A3R expressed in CHO cell membranes
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.55, ALogP 3.13, HBA 11, HBD 3, PSA 167.49, QED 0.19
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccccc2)CC1
InChIKey: ZUWQNIVETLIDSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.67, ALogP 4.72, HBA 7, HBD 2, PSA 110.44, QED 0.35
Compound (SMILES): CC(C)Cc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: CIUGVTHIGIBJMT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.39, ALogP 5.08, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cc[nH]n3)ccc12
InChIKey: HOWNBGZWAXBZST-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3nc(NS(C)(=O)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OVOIHWKNZQREEB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.51, ALogP 2.83, HBA 6, HBD 1, PSA 96.67, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1
InChIKey: KSJFCHKRVINFCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.89, ALogP 2.77, HBA 7, HBD 2, PSA 128.18, QED 0.58
Compound (SMILES): CC#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MYTGFZAQMAJYIP-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 in presence of ferrostatin-1
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.31, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: DDXJIINJTNBNKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 509.97, ALogP 4.71, HBA 7, HBD 3, PSA 102.49, QED 0.4
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(C)(F)F)CC2)c2ccccc12
InChIKey: PNEFSJHJVDPVFV-GOSISDBHSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.62, ALogP 4.81, HBA 5, HBD 2, PSA 79.36, QED 0.45
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NC3(c4ccccc4Cl)CC3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: VVLNXOIUZWPOPU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 622.16, ALogP 5.77, HBA 4, HBD 1, PSA 86.79, QED 0.38
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc3c(N4CCCNCC4)cc(=O)oc3c2)n1
InChIKey: DSJXCHFPWCIVHH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.51, ALogP 3.8, HBA 8, HBD 2, PSA 92.52, QED 0.45
Compound (SMILES): C#CCOc1ccc(-c2ccc(C(=O)NCCCCN(CCC)C3Cc4ccccc4C3)cc2)cc1
InChIKey: JEGAAWNOHVANEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R isoform 2 stably expressed in HEK293 cells assessed as inhibition of forskolin-induced increase of cAMP accumulation preincubated for 10 mins followed by forskolin addition by Glosensor cAMP reagent based luminescence assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 480.65, ALogP 5.76, HBA 3, HBD 1, PSA 41.57, QED 0.26
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3ccccc32)cccc1C(F)(F)F
InChIKey: JYHGLYFYVGECPO-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 561.56, ALogP 4.94, HBA 7, HBD 1, PSA 109.78, QED 0.36
Compound (SMILES): CNc1nnc(CCc2c[nH]c3ccc(OC)cc23)o1
InChIKey: BQFCFEKFFSVPDO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.31, ALogP 2.39, HBA 5, HBD 2, PSA 75.97, QED 0.75
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(C(F)(F)F)c2OC)[nH]1
InChIKey: VYVFFMPROFRJGV-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 562.68, ALogP 6.31, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3ccccc3)c1)C2=O
InChIKey: MGGCXTKDCMPNFI-HSZRJFAPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 460.58, ALogP 3.73, HBA 7, HBD 2, PSA 82.62, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc(Nc2ncnc3c2OCCN3)cc1
InChIKey: DDLMFJBQTCPFPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 2347 nM (pChEMBL 5.630000114440918)
Descriptors: MW 441.29, ALogP 4.43, HBA 6, HBD 4, PSA 100.2, QED 0.48
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc(OCCNC(=O)c2ccc(NN)nc2)cc1)C(=O)O
InChIKey: COWAOBZJUFXZPY-QUCCMNQESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.58, ALogP 0.85, HBA 9, HBD 7, PSA 205, QED 0.07
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2c(N)ncnc21
InChIKey: AJAJWYFGMGQXPX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.48, ALogP 3.27, HBA 8, HBD 2, PSA 139.58, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1Cl
InChIKey: LFJKGEYLBWLFPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full length GPR40 overexpressed in human HEK293 cells assessed as increase in intracellular calcium level measured over 3 mins by calcium 4 dye based FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.03, ALogP 6.5, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCCCCCCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: MGNLVGHIDUTJBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 526.66, ALogP 4.51, HBA 6, HBD 3, PSA 144.38, QED 0.25
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ncc2cn1)C1CCOCC1
InChIKey: XYQQVXVUFVYLAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.52, ALogP 2.62, HBA 8, HBD 3, PSA 113.95, QED 0.56
Compound (SMILES): COc1ccc(Cl)c(F)c1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: MGEVAZCXWXSCJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(F)cc1)C(=O)OC2
InChIKey: KJTBISSTZHKHKQ-YIXHJXPBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.45, ALogP 4.43, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): [N-]=[N+]=N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(=O)C(F)(F)F
InChIKey: LQQRRPARAHFHIA-LRGKAINGSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase infected in chicken RBC assessed as reduction in virus-induced hemagglutination of erythrocytes pre incubated for 20 mins followed by addition of chicken erythrocytes measured after 90 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.24, ALogP -1.21, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc4ccccc4c3)C[C@H]2C1
InChIKey: FWVANIQETSJOMN-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 412.49, ALogP 4.58, HBA 4, HBD 1, PSA 61.61, QED 0.54
Compound (SMILES): O=C(Nc1cc2cc(-c3cnn4c3CCNC4)ccc2cn1)c1ccc(OC(F)F)cc1
InChIKey: STICUCOHVSOTLM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.43, ALogP 4.06, HBA 6, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: HEXADMALXKZLQF-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.54, ALogP 4.12, HBA 9, HBD 0, PSA 128.67, QED 0.15
Compound (SMILES): CCN(CC)CCCNc1ncc2cc3cnccc3c(N)c2n1
InChIKey: LDKDPWAYYZQTTG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.43, ALogP 2.9, HBA 6, HBD 2, PSA 79.96, QED 0.4
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(CCO)CC2
InChIKey: PULWXBIHYFQMPQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.07, ALogP 4.16, HBA 9, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2ccc(F)cc2)o1
InChIKey: YNSTUAFBVNZDFT-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 55700 nM (pChEMBL 4.25)
Descriptors: MW 315.33, ALogP 3.11, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)nc2)no1
InChIKey: IURDYILFAJIFFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.44, ALogP 3.35, HBA 9, HBD 4, PSA 139.12, QED 0.51