lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2cccc([C@@H]3CCC4(C3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: SOKYMLHPKZYWKI-KGLIPLIRSA-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 = 2313 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.44, ALogP 2.83, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2cccc(Cl)c2)N1
InChIKey: DTPJZDNDCKXXSJ-HOCLYGCPSA-N
Target: Transient receptor potential cation channel subfamily M member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD43
Assay: Agonist activity at human TRPM4 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit by measuring membrane potential by FLIPR assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 308.21, ALogP 3.59, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2ccccc2Cl)CC1
InChIKey: PHVLYQPOUMEORO-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.79, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Nc2ccccn2)c1
InChIKey: IOVUIBJPWGTRGS-VQHVLOKHSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 241.25, ALogP 3.07, HBA 4, HBD 1, PSA 68.06, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: KBWZVVPCJMAFMN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 347.38, ALogP 2.58, HBA 6, HBD 3, PSA 120.05, QED 0.51
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccccc2)C(=O)O)c1
InChIKey: YYDLEPGBOVJBLS-DGPALRBDSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 664.73, ALogP 5.02, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): Cc1c(-c2ccc(-c3c[nH]nc3-c3ccnc(N4CCOCC4)c3)cc2)ccc(S(N)(=O)=O)c1C
InChIKey: OUWOAMPJEASGND-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 489.6, ALogP 3.91, HBA 6, HBD 2, PSA 114.2, QED 0.44
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: JXGXKMDAAOWHLR-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 329.44, ALogP 3.07, HBA 3, HBD 2, PSA 77.12, QED 0.85
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnn2cnnc2c1
InChIKey: LLRHFPTXSRUXGC-ZLQZBKBYSA-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 = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 537.58, ALogP 4.21, HBA 11, HBD 3, PSA 142.69, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: CDNDGWRDBIEZRJ-CMDGGOBGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 336.8, ALogP 2.8, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: LIMLIVTUMOXJTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 520.55, ALogP 4.75, HBA 6, HBD 3, PSA 147.21, QED 0.28
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3ccc(C)nc3)c2)c(C)n1
InChIKey: PCXFPRAKEYSDMS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.48, ALogP 4.02, HBA 7, HBD 2, PSA 115.33, QED 0.6
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
InChIKey: KIBQDIDFPAQGOU-SFHVURJKSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.92, ALogP 2.11, HBA 6, HBD 1, PSA 110.76, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LSZXSVWUJVLYDR-AFUMVMLFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 462.49, ALogP 2.29, HBA 6, HBD 2, PSA 139, QED 0.34
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
InChIKey: FZGCUSRTDSOYLS-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of ATP by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.39, ALogP 5.15, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: KAQZTNGABLBVAD-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 516.64, ALogP 2.07, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): CC[C@H]1C[C@@H]2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)[C@H]31
InChIKey: RAUCDOKTMDOIPF-MXCFBCNJSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of rat VMAT2 transfected in HEK cells using FFN206 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.41, ALogP 3.63, HBA 2, HBD 2, PSA 39.26, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C[C@@H](CO)OC3=O)n2)c(C(F)(F)F)n1
InChIKey: DWKKLVKWBYBYKI-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccc(Cl)cc23)c1
InChIKey: WULCZDMQCWOIQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 257.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 472.35, ALogP 5.11, HBA 4, HBD 2, PSA 102.15, QED 0.43
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIKey: DEIUNAXVQVWIME-UFTMZEDQSA-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 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 582.75, ALogP 4.07, HBA 6, HBD 2, PSA 93.8, QED 0.4
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(OC(F)(F)F)c2)ccn1
InChIKey: HAPXQAGUUXSYBV-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 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 441.45, ALogP 4.97, HBA 6, HBD 2, PSA 95.7, QED 0.6
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C(F)(F)F)c1
InChIKey: QVWRYNBRCWCJRD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 458.47, ALogP 4.78, HBA 4, HBD 2, PSA 101.73, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NN=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YAAVFIUWWDCBOY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.47, ALogP 3.66, HBA 4, HBD 2, PSA 87.63, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCCCC(=O)NO)o1
InChIKey: GGMGVPCWEIDZHF-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 372.43, ALogP 2.82, HBA 8, HBD 3, PSA 132.09, QED 0.3
Compound (SMILES): COCCOc1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(OCCN3CCOCC3)ccc2C4=O)c1
InChIKey: IPFQMFOPNXOZJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.65, ALogP 4.83, HBA 8, HBD 0, PSA 83.26, QED 0.22
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)Nc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: SSJSBIYCNYSJNH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 638.73, ALogP 4.79, HBA 11, HBD 4, PSA 155.76, QED 0.1
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccco3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: HOPNWVAJWVCASY-CQYWEGEGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to GFP-fused NLRP3 (unknown origin) expressed in HEK293T cells by MST assay
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.42, ALogP 4.97, HBA 6, HBD 1, PSA 103.84, QED 0.31
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: QVXVAGAEHWIYSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 462.31, ALogP 3.75, HBA 5, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: ZHMYCOXSTNNVHC-XUAPAYBYSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 435.46, ALogP 2.11, HBA 6, HBD 2, PSA 86.27, QED 0.57
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1Cl
InChIKey: HUQVRIJCSRWPQV-CCDJVQBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 480.37, ALogP 8.08, HBA 1, HBD 2, PSA 53.09, QED 0.22
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4COC4)nn23)c1
InChIKey: KCWGQPNZUSKGQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.43, ALogP 1.93, HBA 8, HBD 1, PSA 95.57, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
InChIKey: STKVRLFVUMSYGE-OJQMSQGESA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 639.59, ALogP 5.93, HBA 9, HBD 1, PSA 84.11, QED 0.24
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: XWDCFKORUHOXRS-BDTNDASRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 4934 nM (pChEMBL 5.309999942779541)
Descriptors: MW 430.71
Compound (SMILES): CCN(Cc1ccc(C(=O)N2CCC[C@@H]2C#N)s1)c1ccc(F)cc1
InChIKey: AQYKGKLKIQVGOS-MRXNPFEDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from GluA2-AMPA receptor (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 357.45, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): CC1=C/C(=N/OC(=O)c2ccc(CNC(=O)CCc3cn(CCCCCCOCCOCCNC(=O)[C@H](C)CCC45CC6CC(CC(C6)C4)C5)nn3)cc2C)C(C)=CC1=O
InChIKey: BQXHVNSZFNOCDQ-IUSJNPHJSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5-carboxyfluorescein-GPMQTSpTPKNG-OH peptide binding to PLK2 (355 to 685 residues) PBD (unknown origin) preincubated for 1 hrs with compound followed by peptide addition and measured after 75 min by fluorescence polarization assay
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 827.08, ALogP 7.17, HBA 11, HBD 2, PSA 163.1, QED 0.05
Compound (SMILES): COc1cc(OCC(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1COC1
InChIKey: KGZJVSVIUHWKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.4, ALogP 2.97, HBA 9, HBD 1, PSA 105.96, QED 0.5
Compound (SMILES): Fc1ccc2c(c1CNc1ncc(-c3cccnc3)c3nncn13)CCO2
InChIKey: GNJGTNXXYAEHGW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: EED-H3K27Me3 Peptide Competition Binding Assay by AlphaScreen: To assess the compounds potency in the EED-H3K27Me3 competition binding assay, compounds were serially diluted 3-fold in DMSO to obtain a total of twelve concentrations. Then compounds at each concentration (75 nL of each) were transferred by Mosquito into a 384-well Perkin Elmer ProxiPlate 384 plus plates. 8 uL of solutions containing 30 nM EED (1-441)-His protein and 15 nM biotin-H3K27Me3 (19-33) peptide in the buffer (25 mM HEPES, pH 8, 0.02% Tween-20, 0.5% BSA) were added to the wells and then incubated with compound for 20 min. AlphaScreen detection beads mix was prepared immediately before use by mixing nickel chelate acceptor beads and streptavidin donor beads in a 1:1 ratio (Perkin Elmer, Product No. 6760619C/M/R) into the buffer described above. Then 4 μL of detection beads mix was added to the plate and incubate in the dark at the rt for 1 h. The final concentration of donor and acceptor beads was 10 μg/mL for each. Plates were read on EnVision (PerkinElmer) using the AlphaScreen setting adapted for optimal signal detection with a 615 nm filter, after sample excitation at 680 nm. The emission signal at 615 nm was used to quantify compounds inhibition. AlphaScreen signals were normalized based on the reading coming from the positive (maximum signal control) and negative controls (minimum signal control) to give percentage of activities left. The data were then fit to a dose response equation using the program Helios (Novartis) to get the IC50 values. Helios is a Novartis in-house assay data analysis software using the methods described by Normolle, D. P., Statistics in Medicine, 12:2025-2042 (1993); Formenko, I. et al, Computer Methods and Programs in Biomedicine, 82, 31-37 (2006); Sebaugh, J. L., Pharmaceutical Statistics, 10:128-134 (2011); Kelly, C. et al., Biometrics, 46(4):1071-1085 (1990); and Kahm, M. et al., Journal of Statistical Software, 33(7): (2010) (grofit: Fitting Biological Growth Curves with R, pages 1-21, available at http://www.jstatsoft.org/).Each compound was counterscreened to determine if it interfered with the AlphaScreen beads. Compounds were diluted as described in the preceding section, and the assay was performed by adding 12 μL of 10 nM biotin-miniPEG-His6 peptide in the above buffer and incubating for 20 min at rt prior to addition of the beads to 10 μg/mL each. The plates were then incubated for 1 h at rt in dark before being read on EnVison.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.37, ALogP 2.87, HBA 7, HBD 1, PSA 77.23, QED 0.6
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
InChIKey: VFQCYGPPRZHSKX-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.49, ALogP 5.84, HBA 5, HBD 2, PSA 86.01, QED 0.39
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1cc(F)c(F)c(F)c1F)C2
InChIKey: YGSMPRINJCSYQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.34, ALogP 2.11, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(F)ccc3S2)[nH]c1=O
InChIKey: OTKFYQJEXKHMQT-JTQLQIEISA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 280.28, ALogP 1.43, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MXSCITZYHDRLLP-XNIJJKJLSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 583.28, ALogP 0.53, HBA 14, HBD 7, PSA 265.14, QED 0.16
Compound (SMILES): CC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1O
InChIKey: HFPBPUYZTOEXKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.44, ALogP 2.26, HBA 4, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)Nc4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GAKYZOUCTWDUOZ-AWEZNQCLSA-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 470.54, ALogP 3.03, HBA 8, HBD 2, PSA 123.44, QED 0.46
Compound (SMILES): CCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: OXYDFIRCOQWIJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.46, ALogP 3.4, HBA 5, HBD 1, PSA 71.25, QED 0.68
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(O)(CC(C2)c2ccccc24)C3)CC1
InChIKey: XNAGCXNQPBEVOZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.52, ALogP 2.63, HBA 3, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): O=c1[nH]cc(CCc2ccc(OC(F)F)nc2)[nH]c1=O
InChIKey: WJOVQHGTXKAXTJ-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 283.23, ALogP 0.84, HBA 4, HBD 2, PSA 87.84, QED 0.8
Compound (SMILES): CCOc1cc(C#N)cc2c1OCC(C)(C)C2O
InChIKey: HYAPQHNKJKOMKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 247.29, ALogP 2.41, HBA 4, HBD 1, PSA 62.48, QED 0.87
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: ZTXDHUWPUMVZCM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 650.7, ALogP 4.36, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: UUJKVNYGEWQGHG-PVUOONDNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 631.73, ALogP 1.36, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cn2c1nc1ccccc12
InChIKey: XYNLOSWJZOQHDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 85.31, QED 0.61
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: KRNQTAXFNJUQTP-ZMOGYAJESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC8 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.54, ALogP 5.93, HBA 6, HBD 1, PSA 88.07, QED 0.29
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CC1
InChIKey: RWWGQHOXOBYITL-ZWKOTPCHSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.45, ALogP 4.59, HBA 8, HBD 2, PSA 103.71, QED 0.39
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)cc(F)n2n1)c1ccc(F)cc1
InChIKey: AXXBRTSDDJMGJR-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA (unknown origin) receptor expressed in CHO cells in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.36, ALogP 2.71, HBA 6, HBD 0, PSA 66.33, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccccc3)n2)c1Cl
InChIKey: DOUKVHHXGYUDNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.33, ALogP 5.74, HBA 8, HBD 2, PSA 94.08, QED 0.35
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6ncnn6c5P(C)(C)=O)n4)cc3CC)CC2)C1
InChIKey: LCYQDTKMLMBXIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 698.61, ALogP 5.28, HBA 12, HBD 2, PSA 122.04, QED 0.2
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3C[C@H]4C[C@@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-PSIUFMSWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla RA-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 1 hr followed by IL-4 addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)cc2)n1
InChIKey: MXFGWUICDCDPNQ-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.8, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): O=C(CNC(=O)C(F)(F)F)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PXTOFSVLOCMIMX-WVUFRTKPSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1130.32
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccccn3)nc(Nc3ccccc3)n2)cc1
InChIKey: YARRJWUINHALEQ-ZVHZXABRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.51, ALogP 2.85, HBA 10, HBD 4, PSA 160.17, QED 0.23
Compound (SMILES): COc1cccc2c1C(=O)C(C)(C)CO2
InChIKey: NFJWJAOVMUCCTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.24, ALogP 2.3, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CC(CO)CNC(=O)c1c[nH]c2ncc(-c3ccc(C4CCOCC4)c(CN(C)C)c3)cc12
InChIKey: KZJAFMBDPAKRHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 450.58, ALogP 3.54, HBA 5, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): Fc1cccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: ZZRWXWJXUJZNCY-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Nc1ccccc1)CCC2
InChIKey: JFMYCCJMEOAUMO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 612.75, ALogP 6.41, HBA 5, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
InChIKey: QETUKYDWZIRTEI-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Calcium Flux Inhibition Experiment: 1. HEK293 cells which can stably express CCR5 were inoculated in a 96-well plate and incubated overnight.2. The medium in each well into which cells were innoculated was removed and 40 μl/well of freshly prepared dye was added. The plate was placed in a 37° C. incubator and incubated for 40 minutes at constant temperature.3. The medicament to be determined was diluted with calcium buffer to eight concentration gradients, which is 1×10−4 M, 1×10−5 M, 1×10−6 M, 1×10−7 M, 1×10−8 M, 1×10−9 M, 1×10−10 M, and 1×10−11 M, respectively, and homogeneously mixed.4. The dye was removed. Freshly prepared calcium buffer was used to wash for one time, 50 μl of calcium buffer was added.5. FlexStation II was used for detection. 25 μl of calcium buffer containing the medicament to be determined was added automatically from the 15th second. The fluorescence value at 525 nm was read ultimately.
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 509.67, ALogP 4.31, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): CCN(c1cc(O[C@H]2C[C@H](N3CCCCC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(F)(F)CC1
InChIKey: QORWWAYMVGOJGG-DIVCQZSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 584.75, ALogP 6.03, HBA 5, HBD 2, PSA 77.67, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NCC/C(=N/CCO)c2ccccc2)cc1
InChIKey: SRRMPHRICLNCLF-JZJYNLBNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 347.44, ALogP 1.62, HBA 5, HBD 3, PSA 104.78, QED 0.63
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(C)(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: LMXKBJUHVWVPIC-CPJSRVTESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cl.Cl.Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
InChIKey: WRWJZCORCAMKGM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): CNC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: HGIJHYOQHFUWJH-MBSDFSHPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.57, ALogP 3.48, HBA 6, HBD 2, PSA 98.14, QED 0.48
Compound (SMILES): CC1(C)Cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N(C2CCCC2)C1=O
InChIKey: WCNNCGJVXFEBGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.52, ALogP 2.73, HBA 6, HBD 2, PSA 118.28, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OCc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: IDRWREDOMOKDQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) by ELISA
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.57, ALogP 3.89, HBA 9, HBD 2, PSA 112.16, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NCC(O)C(F)(F)F)n2)cc1
InChIKey: QBUXGMUZVQIJON-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.37, ALogP 1.44, HBA 6, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
InChIKey: GFZKPRZGOZINHQ-SKDRFNHKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Br)cc1
InChIKey: LEPJLENCQXRNFB-UWJYYQICSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 236.97 nM (pChEMBL 6.619999885559082)
Descriptors: MW 567.45, ALogP 4.36, HBA 8, HBD 3, PSA 144.05, QED 0.33
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: VISCPFTZJFACFT-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 25 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.36, ALogP 6.5, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(=O)NC)ccc4Cl)ccc3o2)cc1
InChIKey: NNWJERBJLLVTRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 433.9, ALogP 5.32, HBA 4, HBD 2, PSA 84.23, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2c1CNCC2
InChIKey: BKSXVRDJSFJSQU-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-induced calcium response incubated for 10 mins followed by addition of CXCL8 AF647 measured by FLIPR Tetra system method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.44, ALogP 2.49, HBA 6, HBD 3, PSA 70.07, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](COc2ccc(-c3ccn[nH]3)nc2)CC1
InChIKey: UCOQDYPCTGWSRE-HDJSIYSDSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.39, ALogP 2.55, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): Cc1cccc(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: NGNCWOWDNFZUSI-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.35, ALogP 3.85, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN(C)CCCC(=O)NO
InChIKey: NOXAXIWAGSLHBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.59, ALogP 4.98, HBA 6, HBD 2, PSA 80.26, QED 0.28
Compound (SMILES): Cc1c(F)cccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: DMSXKJVULVZSSZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: WVSOMULEPSJRTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.51, ALogP 2.34, HBA 7, HBD 0, PSA 73.66, QED 0.72
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
InChIKey: GLEBCUSYSCBWKF-BZNIZROVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphorylation incubated for 1 hr by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.45, ALogP 4.59, HBA 7, HBD 3, PSA 102.52, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccnc(F)c2)cs1
InChIKey: NLVGPTZAAUCTJS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of ELOVL6 (unknown origin) using C16-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.35, ALogP 3.66, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCC1CC1)C2(C)C)C(C)(C)C
InChIKey: GKCFZTYMNYHLOJ-YVPXXBPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.78, ALogP 1.09, HBA 6, HBD 5, PSA 165.81, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)cc3)CC1)C(=O)N2
InChIKey: NBNDZHLPEOMAMK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of recombinant full length human IP6K1 assessed as inorganic phosphate release measured after 30 mins by ADP-Glo Max assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 384.82, ALogP 3.16, HBA 3, HBD 2, PSA 86.71, QED 0.83
Compound (SMILES): O[C@H](c1cc(Cl)cc2cncn12)C1CCCCC1
InChIKey: AVJCRIIDMDBAQC-AWEZNQCLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 264.76, ALogP 3.6, HBA 3, HBD 1, PSA 37.53, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)CC1
InChIKey: VJFWYGXUQZBYSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 267.54 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.64, ALogP 3.97, HBA 8, HBD 1, PSA 73.83, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: WAMJDHFDXROKDA-QKKBWIMNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 582.99, ALogP 4.4, HBA 9, HBD 3, PSA 104.54, QED 0.38
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
InChIKey: LRPCGYUQHZRYLM-ONEGZZNKSA-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 = 110.32 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.53, ALogP 3.69, HBA 10, HBD 2, PSA 128.45, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NNCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: PUKIVUCMTLVWPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.45, ALogP 2.68, HBA 5, HBD 3, PSA 101.29, QED 0.34