lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: KMXCBWFCHIVUJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.41, ALogP 4.22, HBA 7, HBD 3, PSA 98.99, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)CC(F)F)C4)n2n1)C1CC1
InChIKey: BHNDJUYEDBRJRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIKey: NKMGCTJBEBJYHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 594.53, ALogP 5.67, HBA 9, HBD 1, PSA 90.1, QED 0.27
Compound (SMILES): N#CCc1n[nH]c2cc(Cl)c(Br)cc12
InChIKey: FAGVHGZPQSWXCE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.52, ALogP 3.04, HBA 2, HBD 1, PSA 52.47, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: UQNZKKXJBMSBJE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.93, ALogP 5.7, HBA 7, HBD 3, PSA 91.83, QED 0.36
Compound (SMILES): O=C(NCCCCCCCCc1ccc(O)cc1)[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: CUEIHNLADNVNAM-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 997.25, ALogP 7.49, HBA 7, HBD 5, PSA 177.25, QED 0.05
Compound (SMILES): O=C1NC(N2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: MEKFXUFACKZUCV-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.33, ALogP 1.73, HBA 5, HBD 1, PSA 63.16, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIKey: PIYRZERUGHECIE-VAWYXSNFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 0.3536 nM (pChEMBL 9.449999809265137)
Descriptors: MW 879.98, ALogP 4.7, HBA 16, HBD 5, PSA 272.45, QED 0.06
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2ccc(F)c(C(F)(F)F)c2)cc1OC
InChIKey: WOPREVPLYQFHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 599.95, ALogP 5.83, HBA 7, HBD 2, PSA 126.66, QED 0.26
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCCC1=N2
InChIKey: XJALVWNRLTXILY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.5, ALogP 4.36, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): C#CCNC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)c2ccc3scnc3c2)c1
InChIKey: JVFLJRMBLLRDHD-DEOSSOPVSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 3218 nM (pChEMBL 5.489999771118164)
Descriptors: MW 496.59, ALogP 3.66, HBA 5, HBD 2, PSA 91.4, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC
InChIKey: HWVFWAOBXHFIOD-BRLXHWNCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as reduction in cAMP accumulation incubated for 2 hrs under dark condition by LANCE cAMP assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3289.79
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: KJJWOVIQRJNQJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 20.33 nM (pChEMBL 7.690000057220459)
Descriptors: MW 910.91, ALogP 5.75, HBA 13, HBD 5, PSA 224.37, QED 0.05
Compound (SMILES): N#Cc1cccnc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: QWYUUBBTIYYNJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.5, ALogP 2.82, HBA 6, HBD 1, PSA 81.49, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NCKMVCHFXQTBIR-YZXGFTLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 3074.59
Compound (SMILES): Nc1nncc(-c2ccc(Br)cc2)n1
InChIKey: YVDVINSIUHWSPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.09, ALogP 1.88, HBA 4, HBD 1, PSA 64.69, QED 0.84
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21
InChIKey: OGYFWWOEHHCUJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.38, ALogP 2.3, HBA 6, HBD 3, PSA 120.05, QED 0.68
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: UHBNUHALRRHSEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.8, ALogP 6.65, HBA 6, HBD 1, PSA 79.7, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CCCc2ccccc2)cc1
InChIKey: VWUQUCBDWFTVEW-AFEGWXKPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 761.36, ALogP 3.38, HBA 6, HBD 6, PSA 174.6, QED 0.1
Compound (SMILES): O=C(CNc1ccccc1)Nc1n[nH]c2cnc(Nc3ccccc3)cc12
InChIKey: MYBPJNFBBWLYQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 358.41, ALogP 3.75, HBA 5, HBD 4, PSA 94.73, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1CCOC1
InChIKey: LPDJLONKZFUKOX-YGRLFVJLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 303.12
Compound (SMILES): CCC1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: AIZFCBGYSFGUNU-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.88, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.63
Compound (SMILES): CN(CC(=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)C(=O)OC(C)(C)C
InChIKey: ALBMKRFTUPSBFQ-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1148.46
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCC(N6CCNCC6)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: SFYNOFFYMQHBAL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 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 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 529.69, ALogP 3.63, HBA 7, HBD 3, PSA 94.33, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: XYUVOEHGWQAMIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 501.99, ALogP 4.37, HBA 7, HBD 1, PSA 103.45, QED 0.52
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)=C1Cl
InChIKey: OCZQLQZPYCOVIK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of TRPC4 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.76, ALogP 2.89, HBA 6, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): CC[C@@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: SJNWHFJTPNZDHE-QGZVFWFLSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 305.38, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: CDWRTTIMIXKSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=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: YHBUIFXMNRNUII-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 991.24, ALogP 7.18, HBA 7, HBD 5, PSA 194.32, QED 0.05
Compound (SMILES): C[C@H]1COC(=O)N1c1nc(-c2cnc(N)cc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: IHRMXTJWGFFLSO-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 1979 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.38, ALogP 2.32, HBA 8, HBD 1, PSA 106.7, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1
InChIKey: XASDOQNWFDCJJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 1.8, HBA 5, HBD 1, PSA 68.36, QED 0.91
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: YISSGLCFSAVMBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.66, ALogP 4.43, HBA 10, HBD 2, PSA 113.33, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCOCCO)cs2)cc1
InChIKey: JQIJHXJGQADGDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 387.44, ALogP 0.7, HBA 9, HBD 3, PSA 140.84, QED 0.42
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C5COC5)CC4)cc3)n2)cc1
InChIKey: FGEUDBLZSFKHNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.56, ALogP 4, HBA 7, HBD 2, PSA 103.17, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: BYNUJUUPDFSJEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 443.55, ALogP 3.77, HBA 7, HBD 1, PSA 94.22, QED 0.63
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NC(=O)CCCC(=O)NO)c2C)c(=O)[nH]1
InChIKey: JVJHVWBGQFZMDU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 675.79, ALogP 3.96, HBA 9, HBD 5, PSA 186.06, QED 0.16
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)n(C)n1
InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 404.47, ALogP 2.31, HBA 7, HBD 3, PSA 123.16, QED 0.65
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cccc3[nH]cnc23)C2CCN(C)CC2)cc1
InChIKey: VBZOWVZLLQKLSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 449.6, ALogP 4.4, HBA 4, HBD 2, PSA 73.49, QED 0.53
Compound (SMILES): CCc1nc([C@@H](N)CC(C)C)nc2cc(OC)c(-c3cnco3)cc12
InChIKey: HJFMOJJCYFCTLU-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.43, ALogP 3.9, HBA 6, HBD 1, PSA 87.06, QED 0.73
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: XSXCQWXAFRASGU-UHFFFAOYSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Antagonist activity at Poly C stimulated human TRL3 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by Poly C stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): OC1CCCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: NWKZHHQAMBFFCL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.9, ALogP 4.85, HBA 4, HBD 1, PSA 41.29, QED 0.54
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MNMSWUFXEOYHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
InChIKey: HGCVWICUBZDORS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 558.56, ALogP 6.56, HBA 6, HBD 4, PSA 104.1, QED 0.16
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(F)c(F)c3)C2)cc1F
InChIKey: OVZGHUHVSUPCAA-INIZCTEOSA-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=c1[nH]cc(CSc2cnc3cc(Cl)ccc3c2)[nH]c1=O
InChIKey: NBQRJOIQCJRZOK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.77, ALogP 2.56, HBA 4, HBD 2, PSA 78.61, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: QNRAATFNBCBMPO-INIZCTEOSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 416.44, ALogP 3.98, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cc5c(cn4)NC(=O)CC5)CC3)cc2[nH]c1=O
InChIKey: MEPVROYUXYYJJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 418.5, ALogP 2.09, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O)C(F)(F)F
InChIKey: LZQMQCKFXBUAPA-BONVTDFDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 554.48, ALogP 2.99, HBA 8, HBD 3, PSA 135.08, QED 0.36
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN)c4)c3n2)C1
InChIKey: SYLFBBHVQXOAKZ-OYLFLEFRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.52, ALogP 3.62, HBA 10, HBD 3, PSA 136.53, QED 0.31
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIKey: XOQLEHINJSAHAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 405.5, ALogP 4.3, HBA 4, HBD 2, PSA 74.58, QED 0.56
Compound (SMILES): CNC(=O)c1cc(Nc2ccc(F)cc2)cc(-c2cc(NC(=O)C3CCOCC3)ncc2Cl)c1
InChIKey: IRHAAFSSESZUGE-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 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 482.94, ALogP 5.01, HBA 5, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCn1ccnc1
InChIKey: GIVAKWMCQQNDFE-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.4, ALogP 2.89, HBA 3, HBD 2, PSA 62.71, QED 0.63
Compound (SMILES): NCCCNCCCCNC(=O)c1ccc(CNc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: KQCNFTQXQFIITD-SOAUALDESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 576.79, ALogP 3.68, HBA 10, HBD 6, PSA 160.83, QED 0.15
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: DTKBGGWOJWTTBQ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.5, ALogP 4.19, HBA 8, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
InChIKey: YIFDQQAPWNREOT-ZFEZZJPFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.1, ALogP 7.54, HBA 4, HBD 1, PSA 45.59, QED 0.21
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2nccn2c1
InChIKey: YSTSGFGNZVLCQE-VMLCMGRWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 535.61, ALogP 5.42, HBA 9, HBD 3, PSA 116.91, QED 0.19
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
InChIKey: RUCOQCQFEYHVOI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 363.51, ALogP 5.14, HBA 3, HBD 2, PSA 49.94, QED 0.67
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: FBCSWIXKXHSYBN-LSQWYULJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [125I]CYP from rat brain 5HT1B receptor measured after 120 mins by scintillation counting analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.9, ALogP 4.6, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIKey: GHLSRSRUPDWWMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.03, ALogP 4.79, HBA 5, HBD 0, PSA 33.41, QED 0.46
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@H](C)c1ccc(F)cc1
InChIKey: JHWYKCLGMJMUPA-OAHLLOKOSA-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 incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.48, ALogP 6.18, HBA 4, HBD 1, PSA 59.39, QED 0.37
Compound (SMILES): Cc1[nH]c2ccc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc2c1C
InChIKey: BUOJOMJMKRPWTI-NSOVKSMOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 653.22, ALogP 3.05, HBA 5, HBD 6, PSA 161.29, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnccn2)CC1
InChIKey: WRBIMACSDAOMGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 1.43, HBA 6, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc(F)c(F)c2)s1
InChIKey: YPNDSGOSXKLDFG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.36, ALogP 3.46, HBA 6, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: CEDJWZWKTKFZRY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 185.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 453.51, ALogP 4.14, HBA 8, HBD 3, PSA 137.88, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCn2cc(COCC(COc3ccc([Si]([18F])(C(C)(C)C)C(C)(C)C)cc3)OCc3cn(CCN4CCN(c5ccccc5OC)CC4)nn3)nn2)CC1
InChIKey: GEERKEFZZKDAPM-RIIFNPPHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat brain homogenate D2 receptor assessed as dissociation constant
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 927.26
Compound (SMILES): COc1cc2oc(C(=O)Nc3cccc(CN(C)Cc4ccccc4)c3)cc(=O)c2cc1OC
InChIKey: GLPOBZBQMRDBEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human LOX-5 using arachidonic acid and ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescent assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.51, ALogP 4.69, HBA 6, HBD 1, PSA 81.01, QED 0.41
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n2cc(-c3ccc(OC)c(OC)c3)nc2c2ccccc21
InChIKey: UOGXXWAPSCJIHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro54864 from TSPO receptor in rat heart microsomes incubated for 45 mins by scintillation method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.5, ALogP 3.2, HBA 7, HBD 0, PSA 78.07, QED 0.45
Compound (SMILES): CCc1cccc(C(=O)Nc2cc(C)nn2-c2nc(CC)cc(=O)[nH]2)c1
InChIKey: HSPHLYPXMRPENW-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 351.41, ALogP 2.64, HBA 5, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)cc1
InChIKey: RNTHXFBVYRBBEJ-RDJZCZTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 394.4, ALogP 2.9, HBA 6, HBD 0, PSA 52.41, QED 0.78
Compound (SMILES): CCOc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1
InChIKey: QKDRXGFQVGOQKS-AFDCHOCNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 424.95, ALogP 3.17, HBA 6, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)O)cc1)C2=O
InChIKey: WSCADJRKHBDMEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.28, ALogP 1.97, HBA 5, HBD 1, PSA 100.98, QED 0.68
Compound (SMILES): CC1(C)CCOc2c(C(=O)N[C@H]3CN4C(=N)N[C@@H](CN5C(=O)CCC5=O)[C@@H]5NC(=N)N[C@@]54C3(O)O)cccc21
InChIKey: JVHULALUEWCDKJ-GKEROPHJSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 540.58, ALogP -1.91, HBA 8, HBD 8, PSA 203.2, QED 0.16
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: VUHBOMDUPLECSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin) assessed as inhibition constant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.95, ALogP 3.53, HBA 6, HBD 0, PSA 45.78, QED 0.53
Compound (SMILES): CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nn4)CC3)cc2[nH]c1=O
InChIKey: CKCIDVQGNYSTLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant N-terminal Avi-6His-TEV tagged PARP2 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): O=C(Nc1ccn(-c2ccccc2)n1)C1(c2ccccc2)COC1
InChIKey: YUHUITFYDWPDMH-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.36, ALogP 2.78, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)F)C1
InChIKey: BMTLWSYPNJYAHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 338.36, ALogP 1.4, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: UQWBSVPMYCBVAF-COCZKOEFSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1102.98
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: HWYRKZDETMXFKE-QORCZRPOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His/SUMO tagged recombinant 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-MetGlu-EDANS as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 542.68, ALogP 2.6, HBA 6, HBD 4, PSA 142.7, QED 0.28
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: AXCAPRQLXOINLF-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) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.53, ALogP 6.23, HBA 5, HBD 1, PSA 83.18, QED 0.35
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: QVOKJKWHZRTVQQ-HUBRGWSESA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 636.67, ALogP 0.78, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): Cl.NC1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1
InChIKey: WOOLAFOXNFTUHX-RNYQJTIOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.46, ALogP 2.29, HBA 6, HBD 3, PSA 109.05, QED 0.51
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3[nH]2)n1C(=O)c1cc2ccccc2[nH]1
InChIKey: HLSWEKKCANWZDG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 401.45, ALogP 4.17, HBA 6, HBD 2, PSA 96.43, QED 0.44
Compound (SMILES): O=C(NCC1OCCO1)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: JUGCUTKZAGWRQX-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.52, ALogP 3.94, HBA 6, HBD 3, PSA 101.58, QED 0.47
Compound (SMILES): CCc1ccc(Cn2cc(-c3cc(-c4ccc(Br)cc4)nc(N)n3)c3ccccc32)cc1
InChIKey: GRWMCJDUSSENHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 1 hr by Z-lyte kinase assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.41, ALogP 6.72, HBA 4, HBD 1, PSA 56.73, QED 0.3
Compound (SMILES): Nc1nc(N)nc(NCCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: CEYHRGCVTQARPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.48, ALogP 1.44, HBA 8, HBD 3, PSA 109.22, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: SCUGUQSYCLGIJI-LDLUGTALSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecA incubated for 4 to 6 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 432.43, ALogP -0.36, HBA 9, HBD 5, PSA 150.07, QED 0.29
Compound (SMILES): COc1ccc(/N=N/c2ccc(C#N)c(C#N)c2)cc1-c1ccccc1
InChIKey: OUQKJISVPPLHAB-OCOZRVBESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.37, ALogP 5.52, HBA 5, HBD 0, PSA 81.53, QED 0.59
Compound (SMILES): Cc1c(Cl)cccc1-n1[se]c2ccccc2c1=O
InChIKey: YMPQTBRRQFIZLY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 27.37 nM (pChEMBL 7.559999942779541)
Descriptors: MW 322.65
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)n2)ccn1
InChIKey: SVNVPNHWFJFRLZ-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 408.45, ALogP 4.4, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
InChIKey: XWJSKDLFYUFZLF-TZSPXAHUSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.36, ALogP 0.95, HBA 7, HBD 6, PSA 133.49, QED 0.34
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN(CC)Cc4ccccc4)c(O)c3)ccc21
InChIKey: KDIMPBYFAOWXAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 459.59, ALogP 6.4, HBA 5, HBD 1, PSA 59, QED 0.34
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(=O)OCCCC(F)(F)F)c(-c2cc(F)c(Cn3c(C(C)(C)C)nc4ccccc43)c(F)c2)c1
InChIKey: GDSNYZHRJLGURI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 651.7, ALogP 8.04, HBA 6, HBD 1, PSA 90.29, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1nnc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UDQHEBFQBIYUKE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.38, ALogP 6.19, HBA 7, HBD 2, PSA 98.26, QED 0.29
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)NC2=O
InChIKey: UBNNOXAZLNXHIK-VNZHBOEZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Negative allosteric modulation activity at alpha7 nAChR in human SH-SY5Y cells assessed as inhibition of choline induced intracellular calcium by FLIPR assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 3261.77
Compound (SMILES): COc1cc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)ccc1OCCCN1CCOCC1
InChIKey: MSDHJZZMIAKRLP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.59, ALogP 3.3, HBA 10, HBD 1, PSA 100.55, QED 0.36
Compound (SMILES): CC(O)Cn1c(CC2CC2)nc2c(N)nc3ccccc3c21
InChIKey: QTEKSPIRUDHIGU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 296.37, ALogP 2.5, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CC1=Cc2nc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2Oc2cc(C(=O)O)ccc21
InChIKey: KKDXARDYSRNCKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 87.26 nM (pChEMBL 7.059999942779541)
Descriptors: MW 535.38, ALogP 7.86, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cc1
InChIKey: MYKBYRIJFGEXHC-BYXIYGGRSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 589.75, ALogP 6.95, HBA 6, HBD 2, PSA 99.69, QED 0.29
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: JBFOGRDEYAYPMV-BOPFTXTBSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.43, ALogP 1.76, HBA 7, HBD 3, PSA 87.22, QED 0.69
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cc(F)ccc2F)CC1
InChIKey: BBTHJRJSPHYWQU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78