lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(C)cn2)C1
InChIKey: NDQRCUOYOAPFLR-DLBZAZTESA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.53, ALogP 3.47, HBA 5, HBD 2, PSA 88.91, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)CC2SCCNC2=O)cc1
InChIKey: UADRULWGTXCBKG-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to full length biotinylated 6His/Avi-tagged/Tev-fused human MEK1 expressed in Escherichia coli in absence of AMP-PNP by SPR assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.38, ALogP 1.65, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): CC1(N(C[C@H](O)[C@@H](N)c2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: DWAMMIIKDRBEAN-OALUTQOASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 443.4, ALogP 3.99, HBA 4, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): Nc1nnc(-c2ccccc2O)cc1N1CCC[C@@H](Oc2ccccc2)C1
InChIKey: JOLHNCATQIAQLA-MRXNPFEDSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to polybromo-1 (3) (unknown origin) by ITC analysis
Measurement: Kd = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.43, ALogP 3.48, HBA 6, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(N[C@H]3CC[C@H](N)CC3)c2c1.Cl
InChIKey: VUEVDUBSSBJDSP-BHQIMSFRSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha (unknown origin) assessed as XBP-1 slicing luciferase activity incubated for 1 hr followed by stimulation with thapsigargin measured after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 619.07, ALogP 5.74, HBA 7, HBD 4, PSA 139.1, QED 0.21
Compound (SMILES): COc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: XHIQDQUOOKVPRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 498.87, ALogP 4.8, HBA 7, HBD 2, PSA 108.47, QED 0.4
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3c[nH]c4ccccc34)oc12
InChIKey: LESNIKLFCUWFHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 401.42, ALogP 5.12, HBA 5, HBD 1, PSA 73.69, QED 0.42
Compound (SMILES): CC(C)CCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: SBNOXXTUMKERGD-JPCUSUTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.68, ALogP 3.66, HBA 6, HBD 3, PSA 102.76, QED 0.47
Compound (SMILES): Oc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1
InChIKey: SNAGXDMMOSASIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.83, ALogP 3.88, HBA 7, HBD 2, PSA 75.34, QED 0.58
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2o1
InChIKey: FHTQWEHAVYFMHP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 425.51, ALogP 3.56, HBA 6, HBD 1, PSA 88.58, QED 0.49
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(N[C@@H]5CCNC5)c(C)n4)n3)cc12
InChIKey: APXVIACNUKLHFZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 446.52, ALogP 1.73, HBA 10, HBD 4, PSA 126.61, QED 0.35
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2
InChIKey: UTJJIEVWKZKWEI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 218.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.43, ALogP 6.24, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): C[C@H](CN1CCC[C@@H](OC(F)F)C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YOGWQNKZBZCDFV-BXUZGUMPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 448.39, ALogP 3.58, HBA 6, HBD 1, PSA 80.49, QED 0.65
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1CCOC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-SKBVVQJISA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: BBLOAIWXSMVTHJ-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 543.62, ALogP 5.6, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): N#CC1(Cc2ccc(O)cc2Cl)CCc2cc(O)ccc21
InChIKey: YRRXBSFHJNTCCO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 299.76, ALogP 3.7, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Br)cn3)oc12
InChIKey: IDDUSDOHMRMLKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: LOQYMTXWNTWVBJ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIKey: KFFPAIUTQJYMTC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.5, ALogP 3.22, HBA 6, HBD 1, PSA 87.94, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: DBZPBWCAJVQAET-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.03, ALogP 4.61, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: WYAWDSRKUQMPMM-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 1/ 3 (PROTEIN COMPLEX), Mus musculus
UniProt: P42225
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT1/STAT3 heterodimer in mouse NIH3T3 nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 652.64, ALogP 4.89, HBA 6, HBD 2, PSA 119.91, QED 0.2
Compound (SMILES): O=C1CCc2cccc(c2)-c2cncc3[nH]c(nc23)-c2n[nH]c3ccc(cc23)-c2cncc(c2)N1
InChIKey: PPVASYJRWJUURU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.5, ALogP 5.11, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccccc2F)CC1
InChIKey: BDUXOMBAFKYZLK-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.63, ALogP 4.34, HBA 7, HBD 2, PSA 96.45, QED 0.43
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(OC)n4)n3)cc12
InChIKey: CQUMFBGPIRJTMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 435.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.45
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5cc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)C1
InChIKey: JSTXQPFSEIMDRP-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.55, ALogP 6.07, HBA 5, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): O=C(c1cc(-c2cccc(F)c2)nc2c(-c3cccs3)cccc12)N1CCOCC1
InChIKey: JYBDCUOHFJNWKW-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Inhibition of AE147-FAM peptide binding to recombinant soluble form urokinase-type plasminogen activator receptor (unknown origin) expressed in S2 cells preincubated for 15 min followed by AE147-FAM peptide addition by fluorescence polarization assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 418.49, ALogP 5.24, HBA 4, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCO)C4)ncc2F)cn1
InChIKey: YYJCAOKDRHIHHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.5, ALogP 3.54, HBA 7, HBD 2, PSA 79.1, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CN(Cc2ccccc2)C1=O
InChIKey: YCLJTMLYPHXJPM-NETOACFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -0.84, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cccc(Cl)c3C(F)(F)F)C2)n1
InChIKey: NFFKJBBXBZYNKY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.8, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.79
Compound (SMILES): Cc1nnc(-c2nc(C)n3ccc(Nc4nccc(-c5cc(CN(C)C)n(C)n5)n4)cc23)o1
InChIKey: PAZNLQHSWVMGIW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.5, ALogP 3, HBA 11, HBD 1, PSA 115.09, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QTTNAGAJVLTYSP-NWIFSNKWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1678.97
Compound (SMILES): CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIKey: DGCSFZBBNZMTAQ-AZUAARDMSA-N
Target: Sulfotransferase 1E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49888
Assay: Inhibition of estrogen sulfotransferase in human liver cytosol incubated for 30 mins in presence of [3H]-estradiol and adenosine -3'-phosphate 5'-phosphosulfate by liquid scintillation counting method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.44, ALogP 5.33, HBA 2, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): CC(C)(CO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: FFNFPKNRGTWKPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.05, HBA 7, HBD 3, PSA 129.28, QED 0.6
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2ccc(-c3cccc(F)c3)nc12
InChIKey: SBMRKNIYXGMRRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.45, ALogP 3.81, HBA 6, HBD 2, PSA 81.65, QED 0.56
Compound (SMILES): CC(C)Oc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)cnc12
InChIKey: URGDPHSQVLSJCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.45, ALogP 4.5, HBA 5, HBD 0, PSA 52.39, QED 0.64
Compound (SMILES): CN1CCN(CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NC(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: LGMORXNEVKAZOM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.01, ALogP 5.09, HBA 9, HBD 2, PSA 125.76, QED 0.2
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIKey: PBCNGKYVBNFZMC-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 389.42, ALogP 3.09, HBA 7, HBD 3, PSA 117.85, QED 0.48
Compound (SMILES): CC(C)(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnc(CO)cn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: PPZFNMYHDWJYEL-SRFGQFSHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1b NS5A
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 830, ALogP 5.78, HBA 9, HBD 5, PSA 194.77, QED 0.12
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIKey: OXTNSSBZJXRCGW-GKVSMKOHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.54, ALogP 2.82, HBA 9, HBD 2, PSA 119.74, QED 0.46
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)cc6)nccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: KGAGNKDOKCTELT-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 = 10 nM (pChEMBL 8)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: IGBCIXWILZRNTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.27, ALogP 3.52, HBA 5, HBD 0, PSA 81.42, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: WAIOAMRVKJBOSB-JMMIKBGYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 645.39, ALogP 0.49, HBA 18, HBD 4, PSA 263.43, QED 0.22
Compound (SMILES): COC(=O)Nc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIKey: VHRRBXAJORNNNP-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.83, ALogP 3.82, HBA 8, HBD 3, PSA 133.97, QED 0.38
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC(C)C)nc2[nH]ccc12
InChIKey: LABPCPFLOINJNJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 3.28, HBA 7, HBD 2, PSA 95.61, QED 0.58
Compound (SMILES): CN1CC[C@H](CNC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)C1
InChIKey: ZILWEQNTUQYRDZ-CQSZACIVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 458.98, ALogP 3.91, HBA 6, HBD 3, PSA 91.29, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NC1COC1)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: NMXKNAIWDQPGLU-FNZWTVRRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.62, ALogP 1.98, HBA 5, HBD 4, PSA 125.63, QED 0.29
Compound (SMILES): CC(CO)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: ZAZBBFKYRRLRQS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 2601 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.24, ALogP 1.9, HBA 9, HBD 3, PSA 152.34, QED 0.51
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: CYXIZIBYQPGCAB-QMWPFBOUSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 323.31, ALogP -2.25, HBA 10, HBD 5, PSA 174.43, QED 0.42
Compound (SMILES): COc1cc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: PPRIFTCIRPNLJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)C4)c(Cl)cn2)C1
InChIKey: KZJSUGHOGMRTFQ-JQXSQYPDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.93, ALogP 3.42, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: MYCJSJDICNIQRY-WFGGJUAMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant arginase 2 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.26
Compound (SMILES): O=S(=O)(c1ccccc1O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: WAKCLPVYMMQVEL-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 = 32.45 nM (pChEMBL 7.489999771118164)
Descriptors: MW 534.64, ALogP -0.33, HBA 12, HBD 2, PSA 136.49, QED 0.46
Compound (SMILES): O=[N+]([O-])CC(c1cccc(N2CCCC2)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: AJZCXWHHDKCQHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): CC(=O)OCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
InChIKey: XYPUWRGAZUOXMX-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of beta lactamase GIM-1 in Pseudomonas aeruginosa in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 436.23, ALogP 0.95, HBA 6, HBD 2, PSA 114.04, QED 0.52
Compound (SMILES): C[C@@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CCN1C
InChIKey: PBIHUJJOAREIRG-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)nc2)cc1
InChIKey: RCIYLIQKUICBRR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 5.44, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CC5)nccc4c3)n[nH]c2c1
InChIKey: SUGNFYVNOSXJEL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.13, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1
InChIKey: SOZQYEAKFLBWCU-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding Assay: Human norepinephrine transporter (NET) enriched membranes (5 μg) were incubated with 5 nM of radiolabeled [3H]-Nisoxetin in assay buffer containing 50 mM Tris-HCl, 120 mM NaCl, 5 mM KCl, pH 7.4.NSB (non specific binding) was measured by adding 10 μM desipramine. The binding of the test compound was measured in five different concentrations. After 60 min incubation at 4° C., binding reaction was terminated by filtering through Multiscreen GF/C (Millipore) presoaked in 0.5% polyethyleneimine in Vacuum Manifold Station, followed by 3 washes with ice-cold filtration buffer containing 50 mM Tris-HCl, 0.9% NaCl, pH 7.4.Filter plates were dried at 60° C. for 1 hour and 30 μl of scintillation cocktail were added to each well before radioactivity reading.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.52, ALogP 3.15, HBA 5, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: HUAGSKZSJRBBRA-LQDVMPOASA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) using Biotin-KKKVSRSGLYRSPSMPENLNRPR peptide as substrate incubated for 30 mins in presence of ATP by dissociation-enhanced lanthanide fluorescent immunoassay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 393.45, ALogP 2.31, HBA 9, HBD 2, PSA 116.06, QED 0.74
Compound (SMILES): NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: GJFYUNZYSZQCNC-UHFFFAOYSA-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 = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.88, ALogP 2.67, HBA 7, HBD 3, PSA 128.92, QED 0.35
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)N[C@@H]3CCOC3)c2)c1)Nc1ccccc1Cl
InChIKey: NDXBTYNWEFNKOR-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.91, ALogP 3.75, HBA 6, HBD 3, PSA 97.28, QED 0.57
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)C(F)(F)C(F)(F)F
InChIKey: QFKZKDOBWVGERZ-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 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 470.25, ALogP 0.06, HBA 7, HBD 5, PSA 185.08, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIKey: YEVNJKBZDRFUJQ-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.52, ALogP 3.76, HBA 6, HBD 1, PSA 109.88, QED 0.56
Compound (SMILES): Oc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3n2)c1
InChIKey: ZADWYQQTLUNDSU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.41, ALogP 4.47, HBA 6, HBD 3, PSA 116.26, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3CCOC[C@H]3C)n2)C[C@H](C)O1
InChIKey: UQPVPZKLCRFYOR-UPJWGTAASA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(/C=C/c3ccccc3)nc3cc(Br)ccc23)cc1F
InChIKey: COMIVWVCGWTZMY-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.28, ALogP 6.58, HBA 3, HBD 1, PSA 37.81, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccc(OC)c1
InChIKey: UTIZQJLALOGMDO-ZKWNWVNESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.64, ALogP 7.46, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1Cl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: PUJWVMSDMGMHSP-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 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 504.8, ALogP 6.1, HBA 4, HBD 0, PSA 66.69, QED 0.31
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1
InChIKey: ZMEGJWWPDKBOER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 409.86, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: FBPUANKJNYQMPJ-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 570.04, ALogP 7.21, HBA 6, HBD 1, PSA 80.73, QED 0.23
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: OLOGRHLRZXKPOT-AWEZNQCLSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 454.98, ALogP 3.98, HBA 6, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): COCCOc1nc2c(c(NC(C)C)n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)CC2
InChIKey: BROQZESEKQCKQC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 444.53, ALogP 3.06, HBA 8, HBD 3, PSA 117.04, QED 0.53
Compound (SMILES): CC(=O)c1ccc(N2CCC(NC(=O)NC34CC5CC(CC(C5)O3)C4)CC2)cc1
InChIKey: ANIRZEGMCDMRKU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 397.52, ALogP 3.46, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCC4)CC3=O)cc2n1
InChIKey: CJOAMQSARNBSBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 545.71, ALogP 4.02, HBA 9, HBD 0, PSA 79.62, QED 0.36
Compound (SMILES): c1ccc(CN2CCN(CC3Cc4ccccc4O3)CC2)cc1
InChIKey: BICWUZDDTDRSJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 2.81, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: FOAOMODSQTYPSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 571.71, ALogP 4.16, HBA 9, HBD 4, PSA 144.15, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(/C=C/c4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: BLUORUUGUNHQIW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 505.64, ALogP 5.44, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2C
InChIKey: JEFMQUGPIHSKAS-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 = 13802 nM (pChEMBL 4.860000133514404)
Descriptors: MW 620.09, ALogP 5.77, HBA 4, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): CC(C)(C)/C=C/c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: GOLPRMYLOHXAMC-ZHACJKMWSA-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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 612.72, ALogP 6.22, HBA 7, HBD 2, PSA 128.17, QED 0.23
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@](C)(c3ccccc3)C2)CC1
InChIKey: YXYVNJXYQMACDG-UKILVPOCSA-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 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.55, ALogP 5.14, HBA 3, HBD 1, PSA 60.85, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2n[nH]c(NC(=O)c3ccccc3)n2)cc1
InChIKey: HPQVPAPOFNYTQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.36, ALogP 3.2, HBA 5, HBD 3, PSA 91.93, QED 0.65
Compound (SMILES): O=C1NN=C2CN(C(=O)C3(c4ccccc4)CC3)Cc3[nH]c4cc(F)cc1c4c32
InChIKey: SSHFBIALDVUJEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.4, ALogP 2.83, HBA 3, HBD 2, PSA 77.56, QED 0.71
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: BLLLGXCCVZNDDO-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.6, ALogP 2.87, HBA 6, HBD 4, PSA 108.14, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C(=O)N1CCC(c2ccccc2)CC1
InChIKey: BSBONFUMRLZXNF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.82, ALogP 3.82, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: IKKOTZMFEYXSSB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.84, ALogP 4.97, HBA 3, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AIKSVZJELWOPOX-BWGWSLMYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 5929.91
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: URHQFIKNWRKBRG-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 368.44, ALogP 4.28, HBA 4, HBD 3, PSA 82.28, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: LZIKVHXLVMNROK-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 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 632.76, ALogP 5.79, HBA 8, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC(C)C)CC3)nc12
InChIKey: FNNGLFCJIULNSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.43, ALogP 3.06, HBA 8, HBD 0, PSA 92.02, QED 0.6
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3cccc(OCCO)c3)nc21)NO
InChIKey: XLNAEGUPIHAXQI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 2.16, HBA 10, HBD 3, PSA 134.86, QED 0.2
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3n2)c1
InChIKey: QRSOGBZSEGOUSD-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.52, ALogP 5.36, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4Cl)CC3)cc2C1=O
InChIKey: QIMOBLHMKZLPIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.95, ALogP 3.56, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(F)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: AHVUNPDUKVXUJI-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat 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 366.75, ALogP 2.31, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCC(C)C)c23)c1
InChIKey: QRJKAQZHNICDSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 510.64, ALogP 5.2, HBA 6, HBD 2, PSA 86.38, QED 0.32