lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-n2ccc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)n2)ccn1
InChIKey: DUXUQZXCALRWSC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.42, ALogP 1.47, HBA 8, HBD 2, PSA 129.95, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2cc(C3CC3)nc12
InChIKey: PYDXUBHPYGQXBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 398.42, ALogP 3.49, HBA 6, HBD 1, PSA 75.42, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(CC)n3)cc2)c1OC
InChIKey: FMBUXEJHVWPRAC-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.6, ALogP 3.47, HBA 10, HBD 4, PSA 165.05, QED 0.23
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C5CC5)n(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2F)CC1
InChIKey: VBDKRBWTFAWENX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 534.67, ALogP 4.69, HBA 9, HBD 1, PSA 91.54, QED 0.38
Compound (SMILES): CC(C)n1cc(C(=O)NC2COC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: ZKEOBSJWSQXRIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.59, ALogP 2.48, HBA 11, HBD 2, PSA 145.92, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(F)c2F)cc1
InChIKey: JEFCHGRNZWZHDY-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.33, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): FC(F)Oc1ccc(Nc2cnnc(-n3c(C4CC4)nc4ccccc43)n2)cc1
InChIKey: MMNWOBYRUDVANF-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.39, ALogP 4.43, HBA 7, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(N(c3ccccc3)c3ccccc3)sc2C(=O)c2cccs2)cc1
InChIKey: FWGZRKOIYICETM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 452.6, ALogP 7.88, HBA 5, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: LYGPBWNIYMKFTC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.48, ALogP 2.15, HBA 7, HBD 2, PSA 102.06, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIKey: IKMZEXMGMODIJV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.59, ALogP 2.04, HBA 10, HBD 2, PSA 125.35, QED 0.4
Compound (SMILES): OC(Cn1ccnc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: BKMVULRFIQMMNO-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 360.24, ALogP 4.36, HBA 4, HBD 1, PSA 42.98, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2cccs2)cc1
InChIKey: IPSZZGQBFIICSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 232.16 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.5, ALogP 3.46, HBA 6, HBD 2, PSA 95.99, QED 0.7
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)S(C)(=O)=O
InChIKey: HIMJRJGIVBTRJC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.66, ALogP 3.08, HBA 8, HBD 2, PSA 127.51, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: IEDVAXBZAHUCHR-XIFFEERXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.69, ALogP 8.43, HBA 3, HBD 1, PSA 51.46, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3ccc(Cl)cc3)c2c1
InChIKey: JYARFQMJQWLADP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.85, ALogP 5.07, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CCn1c(-c2c[nH]nc2N)nc2cnccc21
InChIKey: WVQQYNZFDMFQPG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK-1 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 228.26, ALogP 1.42, HBA 5, HBD 2, PSA 85.41, QED 0.69
Compound (SMILES): CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1
InChIKey: JJNUPUXMDNEBER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 410.48, ALogP 1.87, HBA 7, HBD 4, PSA 151.57, QED 0.48
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: ZMTHXMBULDUZHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.57, ALogP 4.29, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NC(C)(C)CO)OC(=O)CCCCCCCCCCC
InChIKey: GUJXUPDXTYWOEG-LOYHVIPDSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 630.98, ALogP 7.23, HBA 8, HBD 3, PSA 127.95, QED 0.06
Compound (SMILES): O=C(CCc1ccc(F)cc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: HISYQGYAJLHNDD-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 329.38, ALogP 2.21, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: USCABJRKNKEWAR-HXZHMABRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expressed in CHO cell membrane incubated for 3 hrs by gamma counter analysis
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1636.77
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)[C@H](C(=O)NCCc4ccc(C(F)(F)F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIKey: LAGPJMXXKLOMIK-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1133.04
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OC(CC)C(=O)O)c1
InChIKey: BHVPRGYOUSQIOB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.61, ALogP 7.68, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@@H](O)[C@H]1O
InChIKey: NMFHLBUCTTXCHX-XNIJJKJLSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of m7GDP fluorescent probe binding to recombinant eIF4E (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 56500 nM (pChEMBL 4.25)
Descriptors: MW 505.46, ALogP -1.3, HBA 9, HBD 5, PSA 176.44, QED 0.26
Compound (SMILES): Clc1ccc(C(c2ccc(-c3cn[nH]c3)cc2)N2CCNCC2)cc1
InChIKey: MGYPCCQLBPTNML-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 352.87, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.75
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)CCOC
InChIKey: LTFLHHBTALZTMI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.73, ALogP 3.07, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)NC2S/C(=C\c3ccc(N4CCOCC4)cc3)C(=O)N2C1c1cccs1
InChIKey: QTMBVBKXAPRSIS-HKWRFOASSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 (unknown origin) by ELISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 497.64, ALogP 3.97, HBA 8, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1cccc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)c1
InChIKey: NNAWMAYRUJNSMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.48, ALogP 3.82, HBA 5, HBD 2, PSA 87.32, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](OCCn2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WPFITTLTJVKKMN-UXXRCYHCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Binding affinity to horse serum BuChE using ATCh-iodide as substrate by ellman's method
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.33, ALogP -1.15, HBA 8, HBD 4, PSA 117.2, QED 0.55
Compound (SMILES): Cn1nc(C2NN(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c32)cc1C=O
InChIKey: OVSOBOXJZMMFHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using biotin as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 395.43, ALogP -0.08, HBA 10, HBD 2, PSA 146.06, QED 0.68
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)C
InChIKey: HJLIZVJITRDBOM-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.46, ALogP 2.47, HBA 5, HBD 2, PSA 80.95, QED 0.69
Compound (SMILES): Brc1ccc(CCNCc2cc3ccncc3nc2-c2ccsc2)cc1
InChIKey: BRUWWSYKIIGDIU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 424.37, ALogP 5.45, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccc(C)cc1
InChIKey: YVFLSVVBDDALGD-CIAFOILYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 65980 nM (pChEMBL 4.179999828338623)
Descriptors: MW 333.4, ALogP 3.87, HBA 6, HBD 2, PSA 85.42, QED 0.69
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C12CCCN1CCC2
InChIKey: XBTOTBNDHPFUNM-FNHLFAINSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 593.03, ALogP 5.16, HBA 8, HBD 2, PSA 86.64, QED 0.39
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1F
InChIKey: GDCKYRZIPLGNHK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.29, ALogP 2.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2CNC2CC2)C[C@H](C)N1
InChIKey: YQKICWYBFDLWAP-HDICACEKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 564.52, ALogP 5.27, HBA 8, HBD 3, PSA 87.11, QED 0.28
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)nc2)cc1Cl
InChIKey: LJAWNHWVGXQZCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.81, ALogP 3.92, HBA 7, HBD 1, PSA 77.75, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: LPSQWMJVEOJPJL-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.53, ALogP 4.41, HBA 3, HBD 3, PSA 91.06, QED 0.63
Compound (SMILES): CSc1ccc([C@@H]2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1
InChIKey: BPUPYESOOCJFSB-SFHVURJKSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 407.56, ALogP 4.94, HBA 5, HBD 0, PSA 47.34, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(O)c(O)ccc23)cc1O
InChIKey: IHPLZLMGSYGDMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.5
Compound (SMILES): Cc1cc(C2COC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: BUUONEGZVMEGFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.88, ALogP 4.76, HBA 4, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)CN(C)C1=O
InChIKey: XWWVMJTZFPMVQB-WNTFDPAXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1811.19
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1
InChIKey: SHMBIDOWYJZWLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity against human RORgammat by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.57, ALogP 5.94, HBA 4, HBD 1, PSA 64.36, QED 0.36
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCC3)CC2CN(C)C)c1
InChIKey: LZKYPHKGKIMDNM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 155.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.6, ALogP 3.8, HBA 4, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccn2)c2ncn(CC)c2c1[N+](=O)[O-]
InChIKey: LVUVYIJSNZCSIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) expressed in baculovirus expression system incubated for 1 hr using Ser/Thr12 Peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.43, ALogP 2.55, HBA 9, HBD 3, PSA 131.03, QED 0.38
Compound (SMILES): CCCCCCC[C@@H](O)[C@H](CC(F)(F)P(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC
InChIKey: MPICCKWSIFOOAM-VQTJNVASSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Inhibition of Bacillus cereus SMaseC
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 486.58, ALogP 4.03, HBA 5, HBD 2, PSA 98.69, QED 0.16
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1cccnc1N1CCCCC1
InChIKey: PGNDBHSSJBNDJL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.54, ALogP 4.04, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CCNC(=O)C(C(=O)NCCc2ccc(C(=N)N)cc2)C(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: MGUFOKPCSWNPHO-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Mes-D-Pro-Arg-AMC.2TFA as substrate incubated for 10 mins by fluorescence based assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 569.67, ALogP 0.49, HBA 6, HBD 9, PSA 236.91, QED 0.08
Compound (SMILES): COc1cc2c(Nc3ccc(OC4CCCCC4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: ZUCIJBYNUSDDGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 5.81, HBA 7, HBD 1, PSA 68.74, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: UUBAIQDCYHIOQC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 4.84, HBA 5, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MATBRXERSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1096.3
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(I)cc3)cc21
InChIKey: PFXJDWFVKKAJGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.23, ALogP 4.21, HBA 1, HBD 0, PSA 8.81, QED 0.34
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIKey: KCBBBQYACGRFSU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 713.92, ALogP 5.98, HBA 10, HBD 1, PSA 136.12, QED 0.16
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: UDKFVEWJRXFVSZ-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): O=C(c1ccc(Cc2cccs2)cc1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: KELMTKUUMRTUPV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.55, ALogP 2.82, HBA 7, HBD 1, PSA 79.84, QED 0.51
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIKey: RCNOGPJKWGDNSC-FZNHDDJXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 843.12, ALogP 6.7, HBA 12, HBD 4, PSA 202.17, QED 0.03
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc3ccccc23)CC1
InChIKey: QBXHFWWRRACWFY-MPQUPPDSSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 703.84, ALogP 4.62, HBA 6, HBD 3, PSA 137.15, QED 0.12
Compound (SMILES): N#Cc1nc2c(nc1O)-c1ccccc1C2=O
InChIKey: TYBCVYRWTFEZDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 223.19, ALogP 1.27, HBA 5, HBD 1, PSA 86.87, QED 0.62
Compound (SMILES): NC[C@]1(c2ccccc2)[C@@H]2CCN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@@H]21
InChIKey: XLRXXTFSGGGVHK-SYJLOODJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.55, ALogP 4.27, HBA 7, HBD 2, PSA 96.61, QED 0.43
Compound (SMILES): CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCCCC2)cs1
InChIKey: ROTDOJSNAHYSFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by fluorimetric assay
Measurement: IC50 = 9202 nM (pChEMBL 5.039999961853027)
Descriptors: MW 339.42, ALogP 0.74, HBA 6, HBD 3, PSA 103.43, QED 0.69
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4nc5c(C)ccc(C)c5s4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HCFQGEBJNFKRJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) kinase activity using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 30 mins by HTRF assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 644.77, ALogP 7.06, HBA 9, HBD 2, PSA 101.08, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
InChIKey: XYFHSCKRPLMJIO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.88, ALogP 5.09, HBA 9, HBD 1, PSA 120.89, QED 0.26
Compound (SMILES): Cc1ccccc1CCc1cn(CCCCCC(=O)NO)c2ccc(-c3c(C)noc3C)cc12
InChIKey: FSVKCBFELANYQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 459.59, ALogP 6.07, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIKey: ABRSIVSXNGBDME-ZDUSSCGKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.32, ALogP 1.1, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1nc2ccc(NC(=O)c3nnc(Sc4c(Cl)cncc4Cl)s3)cc2s1
InChIKey: XNAZSRWZWGTCBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.39, ALogP 5.56, HBA 8, HBD 1, PSA 80.66, QED 0.43
Compound (SMILES): CCCCCCCCCNc1nc2ccccc2c2c(C(=O)c3ccc(F)cc3)c(N)cn12
InChIKey: NVUNVZJAZOJWRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microplate reader analysis
Measurement: IC50 = 157.63 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.57, ALogP 6.6, HBA 5, HBD 2, PSA 72.42, QED 0.2
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccccc1
InChIKey: FUQBRUVRCCSIJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.56, ALogP 7.53, HBA 6, HBD 1, PSA 82.45, QED 0.18
Compound (SMILES): CCCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIKey: BYEDDYIXSSPMEA-ICOBGVNFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 560.14, ALogP 5.91, HBA 7, HBD 1, PSA 84.36, QED 0.32
Compound (SMILES): CC(C)(O)[C@@H]1C[C@H]1c1cc2c(ccn2-c2ccnc(N)n2)cn1
InChIKey: LMKKTOXYCVQHAO-VXGBXAGGSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 2.27, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c(F)c1
InChIKey: ZQMKHXSMAPZBTD-PIIMJCKOSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 610.49, ALogP 6.23, HBA 6, HBD 2, PSA 121.97, QED 0.29
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: UUBZRDSEASITLG-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 320.33, ALogP 1.21, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): CNC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: QXEUQQXAXCYJDJ-BQEADATQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 645.89, ALogP 5.2, HBA 7, HBD 3, PSA 95.17, QED 0.36
Compound (SMILES): O=C(NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(F)Cl
InChIKey: XWALABJLJRYGAC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human recombinant tissue transglutaminase expressed in Escherichia coli using Cbz-Glu-(gamma-p-nitrophenylester)Gly (AL5) as substrate assessed as substrate hydrolysis by measuring KI incubated for 20 mins by colorimetric analysis
Measurement: Ki = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.89, ALogP 1.52, HBA 3, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIKey: QTMZVIXXJPSIKG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS functional group affinity mapping (FragMaps) of the Mcl-1 binding site indicated that the carboxylic acid of designed molecule 3a (FIG. 1C) would occupy an energetically favorable region, associated with a salt bridge interaction with R263 of the Mcl-1 binding site, while the ring of the naphthyl core would bind in the p3 pocket demarcated by a favorable non-polar FragMap. The aniline was directed into the hydrophobic p2 pocket, which is also demarcated by a nonpolar FragMap. With the molecular modeling data in hand, compound 3a was then synthesized according to Scheme 1-2.Briefly, commercially available 1-hydroxy-2-naphthoic acid (4) was regioselectively 4-chlorosulfonylated to yield 5, which was isolated by pouring over ice and used without further purification. Sulfonyl chloride 5 was next reacted with 4-bromoaniline to furnish the target molecule 3a in excellent overall yield (83%). Evaluation of 3a in a fluorescence polarization competition assay (FPCA) indicated that it disrupted the Mcl-1-Bak-BH3 PPI with an IC50 of 10.9 μM, corresponding to a Ki of 2.76 μM. Given the ability of 3a to inhibit Mcl-1, a structure-activity relationship (SAR) study was developed, the results of which are presented in the tables below.
Measurement: Ki = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.53, ALogP 5.04, HBA 5, HBD 2, PSA 104.14, QED 0.49
Compound (SMILES): COC(=O)C1=CNC(C)=C(C(=O)OC)C1c1cccc(Nc2c(NCCCN3CCC(c4cccc(OC)c4)CC3)c(=O)c2=O)c1
InChIKey: QFMXASBYTCQRHY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of 125I-PYY from human neuropeptide Y Y1 receptor expressed in human SK-N-MC cell membrane assessed as inhibition constant incubated for 1 hrs by competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 628.73, ALogP 3.91, HBA 11, HBD 3, PSA 135.3, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC[C@@H](CS[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: GCOIULUFDIKCNA-FYBYCAKPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 46156 nM (pChEMBL 4.340000152587891)
Descriptors: MW 2344.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NCC(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: IMZPOYFUQSTXPC-XMOOFPFESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 4109.62
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C(C)C)C2)c1
InChIKey: OCUVRMCZTYLXRC-IEGIPNOESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 552.61, ALogP 6.39, HBA 5, HBD 1, PSA 62.24, QED 0.36
Compound (SMILES): Cc1cc(-c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)no2)ccc1C(=O)O
InChIKey: MZJRSRDZWUXVPA-PMOLBWCYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 595.48, ALogP 7.3, HBA 8, HBD 1, PSA 114.72, QED 0.22
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C1
InChIKey: GRARLYUCKQLJEU-MRXNPFEDSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.46, ALogP 2.8, HBA 7, HBD 2, PSA 95.75, QED 0.56
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FXXJEUGOQLENAE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11930 nM (pChEMBL 4.920000076293945)
Descriptors: MW 582.13, ALogP 5.73, HBA 8, HBD 1, PSA 98.13, QED 0.19
Compound (SMILES): Cc1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: HQSFJZSVDOXKCM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.57, ALogP 4.46, HBA 6, HBD 0, PSA 62.47, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIKey: YTCWEYGKGQOXIE-LAHIFKPXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human somatostatin receptor type 1
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 633.75, ALogP 0.13, HBA 7, HBD 7, PSA 212.74, QED 0.12
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3c(F)cccc3F)cc2)cc1
InChIKey: WQZOMJJYYGRRTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.64, ALogP 6.31, HBA 5, HBD 1, PSA 81.06, QED 0.24
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1
InChIKey: ULNCOWNWZGRXQB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 610.07, ALogP 5.75, HBA 9, HBD 3, PSA 122.64, QED 0.18
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3c(cnn3C)c2)n1
InChIKey: VRFTXYMTALLJPX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 412.47, ALogP 5.09, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCc4ccccc4C3)ccc2[N+](=O)[O-])n1
InChIKey: PNNJMGGZMFGNDB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.41, ALogP 3.96, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)/C=C/C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HJUKJCNJTFMYBZ-PHJQAEAESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 859.04, ALogP 4.38, HBA 6, HBD 4, PSA 157.02, QED 0.14
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21
InChIKey: ISJJKHYAKDKZNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 660.28, ALogP 6.54, HBA 5, HBD 1, PSA 53.4, QED 0.31
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NCC4CCCO4)cc3)c2cc1C(N)=O
InChIKey: RTKOXUOMKGCIJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.56, ALogP 3.52, HBA 9, HBD 3, PSA 142.62, QED 0.31
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-LPBXGZIDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): Cc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: MQENXRLFMLEFCH-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 388.33, ALogP 4.42, HBA 6, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): CC(C)(CC(N)=O)c1c(C#N)c(-c2ccc(Br)cc2)nc2cnccc12
InChIKey: ATWRIXADJZZHSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.29, ALogP 4.08, HBA 4, HBD 1, PSA 92.66, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: OAZSLNZNDFSEBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.67, ALogP 5.73, HBA 6, HBD 2, PSA 118.36, QED 0.23
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)CCCN2CCOCC2)c1
InChIKey: PZHRPZICMPHCBF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 660.86, ALogP 5.08, HBA 11, HBD 1, PSA 117.2, QED 0.11
Compound (SMILES): O=C(O)CSc1ccncc1C(=O)N1CCc2ccccc2C1
InChIKey: VYGPRDVAXOXCBB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.39, ALogP 2.46, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): Cc1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: OHIOZVADSRNHCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](Cc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HVYZKGMSMITJFV-YSOVCADESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 269.77 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.52, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=C1NC=NC2C1C(c1ccc(Cl)cc1)=CN2c1ccccc1
InChIKey: UMXKVJOXIIHCRI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of full-length human PFKFB3 (1 to 520 residues) incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.78, ALogP 3.3, HBA 3, HBD 1, PSA 44.7, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1OC
InChIKey: VENSHYZWBYLRLX-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.61, ALogP 4.64, HBA 9, HBD 4, PSA 150.47, QED 0.22