lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NC2CCCCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VOAYYEBHXUOGLH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 372.5, ALogP 3.47, HBA 4, HBD 4, PSA 118.42, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: YCKUFUAEVQPEBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 560.63, ALogP 6.23, HBA 7, HBD 2, PSA 94.18, QED 0.22
Compound (SMILES): Nc1ccc(C#Cc2cc(F)c3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncn4c2CCC4)C3)cn1
InChIKey: GTKRDVGWBDNWDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.56, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIKey: LRWPFUDCDOHRDC-OMZRQKTPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KRAS G12D (corresponding to amino acids 1:169, produced at Array BioPharma) was incubated with a custom-made Cy5 labelled tracer, europium labelled streptavidin and compound (2% DMSO final) in buffer (50 mM HEPES [pH 7.5], 5mM MgCl2, 0.005% Tween-20 & 1 mM DTT). After a 60 minute incubation at 22° C., the reaction was measured using a PerkinElmer EnVision multimode plate reader via TR-FRET dual wavelength detection, and the percent of control (POC) calculated using a ratiometric emission factor. 100 POC is determined using no test compound and 0 POC is determined using a concentration of control compound that completely inhibits binding of the tracer to KRAS. The POC values were fit to a 4-parameter logistic curve and the IC50 value was determined as the concentration where the curve crosses 50 POC.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 558.63, ALogP 4.59, HBA 8, HBD 2, PSA 86.64, QED 0.37
Compound (SMILES): N#Cc1ccc(-n2ccc(CNS(=O)(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: HMAYKGDULUVKLL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.38, ALogP 3.38, HBA 5, HBD 1, PSA 87.78, QED 0.64
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nc(C(F)F)n(C)n5)c(C)nc4N3)C2)c(Cl)cn1
InChIKey: SJZUGUSUFWZXCJ-SHZVTRLKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 532, ALogP 4.31, HBA 8, HBD 1, PSA 98.06, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: AEVIHOOYUWMZLD-TUFLPTIASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 761.24, ALogP 0.87, HBA 9, HBD 7, PSA 256.95, QED 0.09
Compound (SMILES): C[C@H](CC[C@@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)nc1)N1CCN(Cc2ccccc2)CC1
InChIKey: HLMPLICAEPSBJM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 483.62, ALogP 3, HBA 5, HBD 0, PSA 59.99, QED 0.54
Compound (SMILES): COc1c(OCCCCCC(=O)NO)ccc2c1N=C(NC(=O)c1ccccc1)N1CCN=C21
InChIKey: MMPZSLSWQVQLJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system using L-alpha-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.51, ALogP 2.63, HBA 8, HBD 3, PSA 124.85, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FJCPWHQOXLNSHQ-ONAGSAGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 472.63, ALogP 4.11, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: KDXPYSDMEYVJDW-SSKFGXFMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.99, ALogP 4.79, HBA 8, HBD 1, PSA 113.72, QED 0.43
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: GPSOWHRQBYIWBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): N#Cc1cc2c(cc1C#N)-c1ccccc1C2=O
InChIKey: RTSNWQWXMSVHDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human full length USP8 overexpressed in baculovirus-infected insect cells using ubiquitin-C-terminal 7-amido-4-methylcoumarin as substrate by fluorescence spectroscopy
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 230.23, ALogP 2.64, HBA 3, HBD 0, PSA 64.65, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@@H]4CO[C@H]5N4[C@@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-FEIGQPKUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): Cc1cc(CNCCN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: YLJYPDIQHMOYFL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 409.54, ALogP 4.44, HBA 5, HBD 2, PSA 79.66, QED 0.46
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3cc(C)cnc3Cl)cc2F)c1=O
InChIKey: ZODWZXYLGKZIFN-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 518.86, ALogP 3.02, HBA 9, HBD 2, PSA 124.16, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C(C)(C)C)CCN31
InChIKey: JAJMYKWDPRRDBI-AEFFLSMTSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 541.62, ALogP 6.03, HBA 6, HBD 1, PSA 70.59, QED 0.43
Compound (SMILES): Cc1c(C(N)=O)oc2ncn(Cc3nnn(C[C@H](O)c4cc5ccccc5s4)n3)c(=O)c12
InChIKey: FKCJHLWKMWRKBM-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.47, ALogP 1.38, HBA 11, HBD 2, PSA 154.95, QED 0.39
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccc2c(c1)OCCO2
InChIKey: BZLJXAXDOBRSNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.56, ALogP 4.26, HBA 6, HBD 2, PSA 86.48, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2F)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: WVKXVJIVVNQSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.5, ALogP 4.36, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): C[C@@H](c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC(F)F)c(F)c2)c2c(N)ncnc21
InChIKey: VNTNVLAGAPSQSE-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta by HTRF assay
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 579.49, ALogP 6.48, HBA 8, HBD 1, PSA 109.06, QED 0.23
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CN(c1nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
InChIKey: PEJUWERSVUCULN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 603.15, ALogP 5.39, HBA 7, HBD 2, PSA 93.28, QED 0.3
Compound (SMILES): Cc1cc(CNC(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: RCDJMPWHSRTIDC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.58, ALogP 6.28, HBA 4, HBD 1, PSA 53.64, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: VSAHFRSRYYEUGN-FKBYEOEOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 724.18, ALogP 1.44, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2ccsc2)c2ccccc12)NCCCn1ccnc1
InChIKey: HWZKJVLLIRISHV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 456.59, ALogP 3.67, HBA 7, HBD 1, PSA 85.99, QED 0.37
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GOGZTAQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1c1cc(Nc2ccccn2)nc(-n2cccn2)n1
InChIKey: GJWZPYAJTCEKDL-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 351.41, ALogP 2.42, HBA 8, HBD 1, PSA 80.99, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(CCO)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: FLGNFHLYCVKCPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 562.55, ALogP 3.94, HBA 8, HBD 2, PSA 114.93, QED 0.3
Compound (SMILES): Cn1cc(-c2cccc(N3CCCC3=O)c2)c2ccccc2c1=O
InChIKey: IQHRPUHKLPCOKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.38, ALogP 3.33, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)N[C@H]1CCNC1
InChIKey: XFOUUDISTGUOAQ-BNWSBJSHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 403.44, ALogP 1.67, HBA 6, HBD 4, PSA 103.85, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c([C@@H]4O[C@H](C(=O)NC5CCCC5)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3o2)cc1OC
InChIKey: BBKQHCVOJSXQST-XPNLVJAHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using peptide YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate incubated for 5 to 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 585.61, ALogP 2.08, HBA 11, HBD 4, PSA 166.15, QED 0.31
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc(F)c(F)c2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIKey: NASZGKBGFKZHSI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 555.65, ALogP 4.92, HBA 8, HBD 2, PSA 82.86, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(OCCN(C)C)ccc1Nc1ccc2c(C(=O)c3c(Cl)c(OC)cc(OC)c3Cl)c[nH]c2n1
InChIKey: ZCDQVMYDLAVNRU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 598.49, ALogP 5.93, HBA 8, HBD 3, PSA 117.81, QED 0.14
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCCCC4)nc23)cc1Cl
InChIKey: CHSOKIBTPZERLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-LSD from human sigma1 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.5, ALogP 9.55, HBA 3, HBD 2, PSA 53.6, QED 0.3
Compound (SMILES): Cc1nnc(-c2ccc(CCc3ccc(NC(=O)c4c(NC(=O)c5cccc(CN(C)CCOCCOCCOCCC(=O)O)c5)sc5c4CCC(C)(C)C5)cc3)cc2)o1
InChIKey: JEPSNSXDTQQDDJ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 838.04, ALogP 7.87, HBA 11, HBD 3, PSA 165.35, QED 0.06
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(Nc4ccc(C#N)cc4C#N)cc23)ccn1
InChIKey: NRFXHAGPOFBYHE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.39, ALogP 4.42, HBA 5, HBD 2, PSA 101.18, QED 0.57
Compound (SMILES): CC1(N)CCN(c2nn3c(C#CCO)cnc3s2)CC1
InChIKey: FVOIFAPUPJDRIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.38, ALogP 0.45, HBA 7, HBD 2, PSA 79.68, QED 0.75
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)o5)cc4)c3n2)C1
InChIKey: JIYBZYGHQFKNSV-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.38, ALogP 3.65, HBA 9, HBD 2, PSA 123.65, QED 0.42
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ncccc4F)nnn23)cc1
InChIKey: VESYIYOUBGXVMI-NVXWUHKLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
InChIKey: XHRKCBCIKRRVRX-VNHYZAJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.42, ALogP -0.53, HBA 7, HBD 1, PSA 119.08, QED 0.52
Compound (SMILES): CCOC(=O)c1noc2c1C[C@@]1(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]31)C2(C)C
InChIKey: MEZIAVZKUUFCEY-LQAZZROPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 566.78, ALogP 6.36, HBA 6, HBD 0, PSA 81.87, QED 0.29
Compound (SMILES): CCNc1ccnc(-c2cccc3c2CC(COC(C)=O)c2c(-c4ccc(Br)cc4)ccc(O)c2-3)c1
InChIKey: WEFYAFWXHZBAFK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.46, ALogP 7.19, HBA 5, HBD 2, PSA 71.45, QED 0.25
Compound (SMILES): Cc1c(CC[S+]([O-])CCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: LCNHWEFRUBPYEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.57, ALogP 3.28, HBA 5, HBD 1, PSA 82.36, QED 0.54
Compound (SMILES): CC(=O)NCC#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: VCTCGSMADLUHJV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 456.39, ALogP 4.44, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CC(C)c1cnc(N2CC(C(=O)N(C)C)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KBEALQIKOQDNNI-ZBLYBZFDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 522.63, ALogP 3.11, HBA 9, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccncn3)cccc2-c2c(O)ccc(C)c21
InChIKey: OGOWYKKNTMUOQI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.41, ALogP 4.03, HBA 5, HBD 1, PSA 72.31, QED 0.71
Compound (SMILES): NC(=O)c1ccc(-c2nc(CSc3nc4ccccc4s3)no2)cc1
InChIKey: VBLRBJZPGZHVPP-UHFFFAOYSA-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 preincubated for 15 mins followed by substrate addition by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.44, ALogP 3.74, HBA 7, HBD 1, PSA 94.9, QED 0.54
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
InChIKey: NMWYMABDXNLKFE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 4279.6 nM (pChEMBL 5.369999885559082)
Descriptors: MW 357.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccccc1NCCC(=O)c1ccccc1
InChIKey: RHQRHWJMFXACTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCc1cc2c3ccc(Br)n3c3cc(Cl)ccc3[n+]2nc1CC.[Br-]
InChIKey: FTSKXALZKWWTFN-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL21 (DE3) using TS2 and NADPH as substrate by DTNB-reagent based spectrophotometric method
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 389.7, ALogP 4.77, HBA 2, HBD 0, PSA 21.4, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: MXPOUDOWVQWPSA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.46, ALogP 2.94, HBA 8, HBD 1, PSA 75.64, QED 0.69
Compound (SMILES): O=C1NCc2c(NCc3ccccc3[N+](=O)[O-])cccc21
InChIKey: RHGXRSFCUQBYRJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 2.45, HBA 4, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): O=C(O)Cn1sc2cc(F)ccc2c1=O
InChIKey: POKJKRUDZYEREI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 1571.3 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.22, ALogP 1.29, HBA 4, HBD 1, PSA 59.3, QED 0.84
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2F)CC(O)=C1Sc1ccccc1Cl
InChIKey: CTZGXLYPKKVWFB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.93, ALogP 6.29, HBA 5, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIKey: GCPGLVNWROVRRR-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.15, ALogP 2.83, HBA 2, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ccc(CC(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: ZCQGRQQADNVBHG-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.04, ALogP 4.73, HBA 6, HBD 3, PSA 88.17, QED 0.42
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(-c3cccc(OC)c3)c2)cc1
InChIKey: DNBZNNPGBFGFNI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.46, ALogP 3.97, HBA 7, HBD 2, PSA 98.5, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: YVZLFVPELLWCSD-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 600.16, ALogP 2.26, HBA 5, HBD 5, PSA 145.5, QED 0.2
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: ISEQFIBPFVVYMF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.65, ALogP 4.99, HBA 6, HBD 2, PSA 65.43, QED 0.37
Compound (SMILES): Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIKey: HUSMWXZHQVTDRU-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 Star (DE3) by surface plasmon resonance assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.31, ALogP 4.23, HBA 4, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): O=C1NCCc2c(-c3ccc(CN4CCN(c5ncccn5)CC4)cc3)[nH]c3cc(F)cc1c23
InChIKey: XKOPYVMSQOJAFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.53, ALogP 3.37, HBA 5, HBD 2, PSA 77.15, QED 0.49
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC)Cc1ccccc1
InChIKey: CGZGXSZYVAXOGJ-FBMGVBCBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 0, PSA 42.01, QED 0.23
Compound (SMILES): Cn1nc(-c2ccccc2)c(/N=N/c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: FDMVSMBFEZXDBU-OCOZRVBESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by esterase activity assay
Measurement: Ki = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 417.31, ALogP 6.93, HBA 4, HBD 0, PSA 42.54, QED 0.33
Compound (SMILES): COCCn1cc(-c2cnn3ccc(N[C@H](C)c4cc(F)ccc4F)nc23)cn1
InChIKey: CGVKDSBCDBUHDM-CYBMUJFWSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 398.42, ALogP 3.69, HBA 7, HBD 1, PSA 69.27, QED 0.51
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cn(-c3cc(Cl)cc(Cl)c3)nn2)cc1
InChIKey: LVZFTBZGLNBDFP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.23, ALogP 2.82, HBA 6, HBD 1, PSA 100.1, QED 0.74
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCN(CCO)CC4)cc3)oc12
InChIKey: RIAYVSFZDGKOHI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 492.53, ALogP 3.12, HBA 9, HBD 4, PSA 135.29, QED 0.32
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C#N)c1
InChIKey: VZXNVMSTYUKSGM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 415.48, ALogP 3.63, HBA 5, HBD 2, PSA 125.52, QED 0.53
Compound (SMILES): COc1cc(Cl)cc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: NCMBMJWVGROMTF-QOKNQOGYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 487.99, ALogP 2.9, HBA 5, HBD 4, PSA 136.11, QED 0.43
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): COc1cccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)c1
InChIKey: HIZSEWLVRWQFQX-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 2.83, HBA 6, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): Cn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2C1
InChIKey: CFDDCBTYQFBSRX-XYPWUTKMSA-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 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 405.55, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.78
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cccnn3)cc3cc[nH]c23)CC1
InChIKey: KNAUIWGUQKKEAC-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 3.33, HBA 5, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): O=P([O-])(OC1=Cc2c(F)cccc2Sc2ccccc21)OC1=Cc2c(F)cccc2Sc2ccccc21.[Na+]
InChIKey: HMDGHRIFJGNBKH-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FEGKRBLAWWELQM-ICSRJNTNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Phac-Arg-Val-Arg-Arg-AMC as substrate incubated for 30 mins and measured by microplate reader method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.69, ALogP -0.87, HBA 6, HBD 11, PSA 260.97, QED 0.07
Compound (SMILES): CC[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XEPJFFOUIYXUQC-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(F)c1
InChIKey: IZYDDEOSLGTSDZ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.83, ALogP 5.31, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): C=CC(=O)N(C)CCOc1c(-c2ccc(CN3CCN(CC(C)C)CC3=O)c(C)c2)ccnc1N
InChIKey: KSVWWTYXHRFDJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 479.63, ALogP 2.96, HBA 6, HBD 1, PSA 92, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FNRUPVONTWZCGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a (913 to 1193 residues) using H3 peptide as substrate measured upto 45 mins in presence of SAM cofactor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.67, ALogP 4.52, HBA 7, HBD 2, PSA 78.96, QED 0.35
Compound (SMILES): COC(C)(C)C(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cc(C)no3)c2)c(C)n1
InChIKey: BDVSEKHVPXXJRI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.45, ALogP 3.61, HBA 8, HBD 2, PSA 128.47, QED 0.61
Compound (SMILES): CSCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: FAAXPLPGKGINLR-JUFZMCDQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.3
Compound (SMILES): CCn1cc(-c2cnn3ccc(N[C@H](C)c4cc(F)ccc4F)nc23)cn1
InChIKey: MAFJBBPYSFMKHP-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 368.39, ALogP 4.06, HBA 6, HBD 1, PSA 60.04, QED 0.58
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCOCC1=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: RCFLOUDICUDWEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.44, ALogP 5.45, HBA 4, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)[O-].[Na+]
InChIKey: SDJHWWWQAIRKKV-UHFFFAOYSA-M
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of 6-CFL uptake preincubated for 30 mins followed by incubation with 6-CFL and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.43, ALogP 4.73, HBA 4, HBD 1, PSA 73.98, QED 0.69
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Cl
InChIKey: KMMNCDMMIRXFMG-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.9, ALogP -0.03, HBA 10, HBD 4, PSA 165.48, QED 0.41
Compound (SMILES): N#CC1=Cc2ccccc2Sc2ccccc21
InChIKey: SVKIMYGOWBXCFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 235.31, ALogP 4.22, HBA 2, HBD 0, PSA 23.79, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: UOKCZWBEALCFGW-SALBZOQXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Negative allosteric modulation activity at alpha7 nAChR in human SH-SY5Y cells assessed as inhibition of choline induced intracellular calcium by FLIPR assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 3037.49
Compound (SMILES): CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: VGOFJMULWAVDMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 875.03, ALogP 5.76, HBA 13, HBD 2, PSA 182.49, QED 0.08
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-CZUORRHYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo-1 cells assessed as reduction in AKT autophosphorylation at Thr308 residue
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2nc(-c3cncs3)cc3cc[nH]c23)CC1
InChIKey: HXCFRPHKZQVEFJ-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.5, ALogP 3.39, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): Cc1cc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n[nH]1
InChIKey: RSOQMLZYMALGCV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.38, ALogP 3.98, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: KGHVTHJFWBMPFA-URORMMCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 Main protease
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 635.76, ALogP 3.6, HBA 8, HBD 4, PSA 164.7, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3ccccc3c2=O)cc1
InChIKey: YWCOXNHQOGDABA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 345.34, ALogP 0.03, HBA 6, HBD 2, PSA 132.09, QED 0.68