lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(C)N(CC)CCN(C)C)c1
InChIKey: OWAHPPYGDFMJFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant KDM5B (residues 26 to 770) (unknown origin) transfected in Sf9 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 336.48, ALogP 1.62, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccccc1[N+](=O)[O-]
InChIKey: JBKXCBOJEDCYMM-YKKXUYLKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1044.13
Compound (SMILES): O=C(O)/C=C1\CCCc2c(CCc3ccccc3)cccc2C1O
InChIKey: IAUAVDJCRIKNSY-SAPNQHFASA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 322.4, ALogP 3.85, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C[C@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIKey: DLWARPJOYKCFJR-VXJOIVPMSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.34, ALogP 4.21, HBA 7, HBD 2, PSA 107.29, QED 0.59
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)Nc1cccc(F)c1
InChIKey: MDQYKQUWUZGFCB-LLVKDONJSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 248.26, ALogP 1.06, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1
InChIKey: AEMZJBZKICOPPC-RNMMDBENSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 643.72, ALogP 7.5, HBA 6, HBD 2, PSA 99.69, QED 0.25
Compound (SMILES): Cc1cccnc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: UEUYJSNWQVWUMR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2N2CCOCC2)C[C@@H]2CCCC[C@@H]21
InChIKey: KHPDHBLSVBTZFA-JVPBZIDWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 522.01, ALogP 2.35, HBA 11, HBD 2, PSA 152.21, QED 0.52
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: TUNDEPCHRSSRHC-CALCHBBNSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 460.58, ALogP 3.94, HBA 6, HBD 3, PSA 91.09, QED 0.39
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ncco3)nn12
InChIKey: QACQAFBNLMBTBY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.68, ALogP 2.17, HBA 7, HBD 1, PSA 95.13, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: BFHRWSWQAFMCCE-HKUYNNGSSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.21
Compound (SMILES): CN(CCO)S(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: RKZDFJQJAJGNRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 331.4, ALogP 1.84, HBA 4, HBD 2, PSA 86.29, QED 0.75
Compound (SMILES): O=[N+]([O-])c1nn(Cc2cc(F)ccc2F)cc1Br
InChIKey: YDPXNUBPJQJLML-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) by Kinomescan method
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.08, ALogP 2.88, HBA 4, HBD 0, PSA 60.96, QED 0.65
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4ccc(F)c(C#N)c4)c3)c2=O)n[nH]c1=O
InChIKey: UBXCGDUAPNYPIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.41, ALogP 3.68, HBA 8, HBD 1, PSA 129.49, QED 0.41
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cc2)CC1
InChIKey: IKVLBBZOVBQIBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 540.66, ALogP 6.09, HBA 5, HBD 1, PSA 65.54, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nccs1
InChIKey: QOLXCXJVCNMSMN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.58, ALogP 5.12, HBA 7, HBD 2, PSA 110.86, QED 0.37
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: UFKZBXSDEBBKES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.59, ALogP 5.44, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: CNWZYGWEPRTZEA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 426.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 657.63, ALogP 6.59, HBA 9, HBD 0, PSA 102.41, QED 0.18
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: FDEWFNWYUUICDJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 405.45, ALogP 4.27, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2csc3ccccc23)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: ZMSGRMUQJXTESS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.82, ALogP 6.95, HBA 7, HBD 1, PSA 80.47, QED 0.16
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIKey: ATUXFPJRTSKHFB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.26, ALogP 4.74, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CCCCCCCCCCn1cc[n+](CCO)c1C.[Br-]
InChIKey: NOZNDYGVRMTESW-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 267.44, ALogP 3.22, HBA 2, HBD 1, PSA 29.04, QED 0.48
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCC#N)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: PHMIOVZVSFDTBY-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 381.52, ALogP 5.52, HBA 4, HBD 1, PSA 70.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: UDRPGHFYDGTZDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 966.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 403.46, ALogP 3.8, HBA 4, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): O=C(C[C@H](CN1CC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: LQMUYMDEBSJZPT-GOSISDBHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.58, ALogP 4.79, HBA 5, HBD 2, PSA 79.26, QED 0.44
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: IUJQDPIQTVDYRV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.47, ALogP 2.85, HBA 5, HBD 2, PSA 84.14, QED 0.86
Compound (SMILES): Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)N/C=C/c3cccnc3)nc21
InChIKey: ODBWGEAJPWHIMO-CSKARUKUSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.42, ALogP 3.47, HBA 6, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5cccc(Cl)c5)CC4)C3)c2cc1OC
InChIKey: UDMRRGHPKRKHGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468, ALogP 3.95, HBA 7, HBD 0, PSA 53.96, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: NVBSEMQBJVQXCV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 418.3, ALogP 2.88, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)c3ccnn3C)n[nH]2)C1
InChIKey: ZVJCKKRUKYOZQC-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 360.42, ALogP 2.17, HBA 6, HBD 3, PSA 113.93, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3cccs3)nc(Nc3ccccc3)n2)cc1
InChIKey: QEBGTSSVDFULMO-LPYMAVHISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 466.55, ALogP 3.51, HBA 10, HBD 4, PSA 147.28, QED 0.23
Compound (SMILES): Cn1cc(-c2ccc(-c3ccc(=O)n(Cc4ccc5ncccc5c4)n3)cc2)cn1
InChIKey: PYWOZNJEGPXLDE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 3.91, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2-c2ccccc2)c1
InChIKey: ZPJYCWKFQUNLAE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant His-tagged human DHODH expressed in Escherichia coli using dihydroorotate as substrate DCIP dye based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.42, ALogP 5.34, HBA 4, HBD 2, PSA 67.15, QED 0.5
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc3ccccc3c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: IFZQIKXBGAUQAA-GIFXNVAJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.58, ALogP 2.19, HBA 7, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: RFLDKDRBFRIRBR-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 362.33, ALogP 5.62, HBA 3, HBD 1, PSA 38.06, QED 0.6
Compound (SMILES): CC(C)Cc1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: YIQKPRJGVXDOJZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 347.87, ALogP 4.86, HBA 5, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5nccnc5c4)ccc3C2=O)c1
InChIKey: AIAZAADBFNAMJZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.74, HBA 6, HBD 0, PSA 77.44, QED 0.51
Compound (SMILES): CC(C)(C)N1C[C@@H](C(=O)Nc2nccn2Cc2cccc(Cl)c2)[C@H](c2ccc(F)cc2F)C1
InChIKey: COPXFDAZRIHONL-LEWJYISDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.97, ALogP 5.32, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)ccc21
InChIKey: PQAGMWRFFNRBFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505, ALogP 5.43, HBA 5, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2cccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)cc1.O=C(O)C(F)(F)F
InChIKey: POFPPQWVXGPJAA-RSAXXLAASA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 428.4, ALogP 0.8, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3cc(Cl)ccc3n2)cc1OC
InChIKey: ARZIOUNGWUNIKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 830.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 497.96, ALogP 4.47, HBA 6, HBD 2, PSA 120.61, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)c1
InChIKey: YFPRVZQGLGSZKO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 389.42, ALogP 4.76, HBA 3, HBD 1, PSA 41.15, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: NUWIQVUWUPJBNO-DQEYMECFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 desuccinylase activity (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.75, ALogP 3.27, HBA 7, HBD 7, PSA 178.12, QED 0.1
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: WWYLSZIOPQVTMX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.7, ALogP 6.85, HBA 6, HBD 3, PSA 103.61, QED 0.08
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)C
InChIKey: JPCBBFALKQONMK-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.62, ALogP 0.99, HBA 5, HBD 5, PSA 145.5, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: JDWXSDWMRKCGRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.43, ALogP 5.07, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIKey: NQHZXTJSTCDDNV-QFIPXVFZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 452.51, ALogP 4.7, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncccc1C#N
InChIKey: CXNMCPFLYVYHGI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Determination of the IC50 for plasma kallikrein: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 468.52, ALogP 2.48, HBA 8, HBD 1, PSA 114.83, QED 0.4
Compound (SMILES): C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIKey: RWMJXLQEZZOCBN-INIZCTEOSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal His-tagged and C-terminal Avi-tagged full length human WDR5 WIN site expressed in Escherichia coli measured upto 600 sec by Surface plasmon resonance assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 575.57, ALogP 3.22, HBA 8, HBD 2, PSA 106.69, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: GPRRTBZNFAMIKK-LQKURTRISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3349 nM (pChEMBL 5.46999979019165)
Descriptors: MW 540.61, ALogP 3.95, HBA 11, HBD 4, PSA 165.1, QED 0.16
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1
InChIKey: MGXPIMSXZFISNU-BYASVTKKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant His-tagged full length ABL1 expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1040.71
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCOCCC[18F])c12
InChIKey: AVWCSRFVZWMYRD-FMLNDMEQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO-K1 cell membrane incubated for 90 mins by Liquid scintillation counter analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 456.56, ALogP 4.08, HBA 5, HBD 1, PSA 69.56, QED 0.58
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: VYCURVOWIYBEJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 600.72, ALogP 5.3, HBA 7, HBD 5, PSA 158.21, QED 0.08
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: RPRSSRSFRNVQAA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 577.49, ALogP 5.67, HBA 7, HBD 0, PSA 84.59, QED 0.27
Compound (SMILES): N#Cc1ccc(/C=C/CNCC[C@H](N)C(=O)O)cc1
InChIKey: CLDCATMEMFCEBI-AORQRIRUSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 259.31, ALogP 0.96, HBA 4, HBD 3, PSA 99.14, QED 0.63
Compound (SMILES): COc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIKey: LRAPPBHMSJGTEO-OMZCGLGVSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length N-terminal HA-tagged human SGLT1 expressed in HEK293 cells assessed as inhibition of [14C]AMG uptake
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.92, ALogP 2.78, HBA 6, HBD 3, PSA 79.15, QED 0.7
Compound (SMILES): CCc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: JYMYPMVQKKTROD-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 310.4, ALogP 3.89, HBA 5, HBD 1, PSA 77.83, QED 0.77
Compound (SMILES): Cc1ccccc1CO[C@H]1CCCN(Cc2cn3ccccc3n2)C1
InChIKey: IUVCBUBBFJYMBE-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1832.3 nM (pChEMBL 5.739999771118164)
Descriptors: MW 335.45, ALogP 3.82, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: NGHCNUQPYLXIMZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 416.44, ALogP 3.84, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CN(C(=O)C1CN(S(=O)(=O)c2ccc(N)cc2)CCN1C(=O)c1cc(O)c(O)c(O)c1)c1ccccc1
InChIKey: GGNHRBYVQWXKJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 526.57, ALogP 1.56, HBA 8, HBD 4, PSA 164.71, QED 0.29
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(Cc4cccc(C(=O)O)c4)c2)CCC(C)(C)C3)c1
InChIKey: MMLHONNULBRAHZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 769.96, ALogP 7, HBA 9, HBD 3, PSA 162.14, QED 0.09
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(F)c4)cc23)C1
InChIKey: APBUZJATMIHNIA-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.47, ALogP 3.32, HBA 7, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCC5=O)n3)nc2)CC1
InChIKey: WFMZKYFCWOCGDW-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.51, ALogP 3.16, HBA 8, HBD 1, PSA 100.55, QED 0.6
Compound (SMILES): O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIKey: INGGFDWTZNSBPY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 597.74, ALogP 4.95, HBA 6, HBD 1, PSA 85.85, QED 0.37
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: XPPNYQVOSCSGKI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.52, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2)n2ncc(-c3ccccn3)c2n1
InChIKey: LKBWQGRTRBNLNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.37, ALogP 3.85, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: RPDFNHYWZLSDTH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 721.62, ALogP 7.11, HBA 9, HBD 0, PSA 119.48, QED 0.17
Compound (SMILES): CC(C)CCn1cc(COc2ccccc2C=O)nn1
InChIKey: BAETZYOEFZLRJT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 16030 nM (pChEMBL 4.789999961853027)
Descriptors: MW 273.34, ALogP 2.72, HBA 5, HBD 0, PSA 57.01, QED 0.73
Compound (SMILES): Cc1cc2c(c(-c3ccccc3OCC(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O
InChIKey: YKCYMKSWQGDKBG-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.47, ALogP 5.09, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): Cn1cc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: VQDZIGKVDVXPRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.43, ALogP 0.65, HBA 9, HBD 2, PSA 114.51, QED 0.47
Compound (SMILES): CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: ZXZPGHZMGIPOHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.33, ALogP 4.99, HBA 5, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3o2)cc1
InChIKey: KMRUISWZUWQWLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.81, ALogP 5.62, HBA 5, HBD 1, PSA 98.27, QED 0.35
Compound (SMILES): O=C(NO)C(Cc1ccccc1)NS(=O)(=O)c1ccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc1
InChIKey: OTCQKJMDFJEBFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.62, ALogP 4, HBA 7, HBD 3, PSA 126.21, QED 0.19
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)CCC1CCCCCC1
InChIKey: RDTAUTSQXMIWOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 298.47, ALogP 5, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCN1C(=O)N[C@@H](CCC(C)(F)F)COCCCOc2nc(cc3ccnn23)-c2cc(ncc2OC)[C@H]1C
InChIKey: VAULSDDAUYFKCE-MSOLQXFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 1 to 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 532.59, ALogP 4.5, HBA 8, HBD 1, PSA 103.11, QED 0.52
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5cnn(C)c5)ncc4Cl)cc3)CC2)c1C
InChIKey: CAJIMFSJCDQTCK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 17.79 nM (pChEMBL 7.75)
Descriptors: MW 629.13, ALogP 5, HBA 12, HBD 3, PSA 152.83, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: QYPRFSHQORMAMW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 3.97, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(CN2CCC(CO)CC2)cc1
InChIKey: FSKSHFLFKMUWNM-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric based Ellman's method
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 2.36, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): O=C(O)/C=C1\CCCc2c(/C=C/c3ccccc3)cccc2C1O
InChIKey: XEQQGNUZWFTKQE-MIFVOYFBSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.39, ALogP 4.24, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): CN1CCC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: DLYQMHLCRMZNGB-WCYAJEHWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 2.41, HBA 6, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(Cc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: QIEPTUGUTAVBAH-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 745.88, ALogP 7.28, HBA 6, HBD 5, PSA 172.14, QED 0.06
Compound (SMILES): C=C1/C(=C\C=C\c2cc(CCCCCC(C)(C)O)cc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: KAXCFKOQLQAHBM-UHLYCMHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Induction of CYP24A1 (unknown orgin) transcriptional activity trasfected in human MCF7 cells incuabted for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 498.75, ALogP 6.45, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3ccccc3F)CC1)C2
InChIKey: JFPAJJLSCFSQNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 433.55, ALogP 3.84, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc4[nH]ncc34)n2)cc1
InChIKey: ABKYAMSVHWBFGO-DHRITJCHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.49, ALogP 1.74, HBA 9, HBD 4, PSA 157.72, QED 0.18
Compound (SMILES): CNS(=O)(=O)c1ccc(C(C)(C)c2ccccc2)cc1
InChIKey: MDVIQBOCLFPLRT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 289.4, ALogP 2.92, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(C(=O)N4CCOCC4)cc3)c21
InChIKey: XDTKWAGKBLDFOE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 450.45, ALogP 3.49, HBA 5, HBD 2, PSA 83.56, QED 0.64
Compound (SMILES): O=C1N(C23CC4CC(CC(C4)C2)C3)CCC12CCCN2Cc1ccccn1
InChIKey: IWDKYDQMMLSTRD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 365.52, ALogP 3.62, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)CC)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: MGVYAZDCPAMETC-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 478.59, ALogP 2.49, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl
InChIKey: ZJJXKBLUUGLWDW-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate transporter SPNS2 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VM4
Assay: Inhibition of mouse Spns2 transfected in human HeLa cells by measuring S1P release by LC/MS analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 343.52, ALogP 5.31, HBA 4, HBD 1, PSA 64.94, QED 0.5
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@H](F)CN2Cc1ccc(Cl)cc1
InChIKey: OQVNVBLFPXQFEG-PXNSSMCTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.89, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1
InChIKey: FFRDYSKYNNXDIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 500.48, ALogP 5.2, HBA 6, HBD 1, PSA 77.11, QED 0.35
Compound (SMILES): O=c1c(/C=C/c2ccccc2Cl)nc2ccccc2n1Cc1ccccc1
InChIKey: ABBRXDCHEYVCBL-CCEZHUSRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using ULight-JAK-1 (Tyr1023) peptide as substrate incubated for 90 mins and measured after 1 hr by LANCE Ultra TR-FRET assay
Measurement: IC50 = 25650 nM (pChEMBL 4.590000152587891)
Descriptors: MW 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MSRDJAWAKVTHNS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1162.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KKOCSXQQAZHQLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 526.52, ALogP 5.77, HBA 6, HBD 1, PSA 77.11, QED 0.3
Compound (SMILES): CCn1c(=O)n(CCc2ccccc2)c(=O)c2[nH]c(SSc3nc4c([nH]3)c(=O)n(CCc3ccccc3)c(=O)n4CC)nc21
InChIKey: UZQHOVMGMUVGDB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 630.76, ALogP 3.41, HBA 12, HBD 2, PSA 145.36, QED 0.21
Compound (SMILES): Cc1cc2c(O)c(-c3ccc4c(C(=O)NCC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NCC(C)c2ccccc2)c1C
InChIKey: PAQMNQMJIIMSDG-UHFFFAOYSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Inhibition of Mcl-1/Bak (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 682.82, ALogP 8.47, HBA 6, HBD 6, PSA 139.12, QED 0.08
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1cccc(Br)c1)C(C)C)C(=O)OCC
InChIKey: CSMOGDAZBSQCHI-XSIWJGCBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 568.47, ALogP 2.11, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): CC1Cc2ccccc2CN1c1cc(-c2ccccc2)nc(C(=O)NN)n1
InChIKey: LXCJQKXGDIQENV-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 359.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.14, QED 0.43
Compound (SMILES): O=C(CCCCCOc1cccc(-c2nnc(-c3ccccc3)s2)c1)NO
InChIKey: MSYJFZKTFYNIJP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.47, ALogP 4.32, HBA 6, HBD 2, PSA 84.34, QED 0.33