lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCN3CCOCC3)C43CCOCC3)c21
InChIKey: IXODLXIXCSDAQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 583.67, ALogP 3.68, HBA 9, HBD 2, PSA 96.26, QED 0.36
Compound (SMILES): O=c1c2ccncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: HGVLGXSSSWFWMR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.29, ALogP 4.03, HBA 6, HBD 1, PSA 93.95, QED 0.46
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CCN)cc1
InChIKey: VKXVCOJRNQVXRR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 237.32, ALogP 1.65, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(S2(=O)=N[Se]c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: UKWKAIXERAQEPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.23
Compound (SMILES): Cc1ccc(S2(=O)=N[Se]c3cc(C)ccc32)cc1
InChIKey: BLTFKLMLCZJCOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.29
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: LHHXAEJJIUSSCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): O=c1ccn(-c2ccc(Cl)cc2)cc1O
InChIKey: NWXHJFBJUFMUFP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat liver MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by HPLC-ED method
Measurement: IC50 = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 221.64, ALogP 2.2, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MZCHZALTLWRONN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OLVHUEOXVPABGE-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.44, ALogP 2.99, HBA 5, HBD 3, PSA 95.86, QED 0.27
Compound (SMILES): O=C(COc1ccc(N2CCC(=O)NC2=O)cc1)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: LUOLSHOWTBNZGK-FPJJVYJPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 902.92, ALogP 4.53, HBA 12, HBD 5, PSA 213.35, QED 0.07
Compound (SMILES): CN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCOCC2
InChIKey: YVMMKOPIXFKNSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 484.54, ALogP 3.97, HBA 7, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RFUYWYFORYOVAX-YTVONRCUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1272.54
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: ZSBWGJRJVWVSEX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 607.98, ALogP 4.91, HBA 10, HBD 1, PSA 121.33, QED 0.26
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2nc(CN)n3C)n1
InChIKey: ZUOHDGFGSDFEJD-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 390.45, ALogP 2.52, HBA 8, HBD 2, PSA 116.54, QED 0.54
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CC)(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEQJTWPFCIDZDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 855.06, ALogP 4.84, HBA 12, HBD 1, PSA 159.72, QED 0.19
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-QLHLTZOJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4(C(F)(F)F)CC4)cn23)n1
InChIKey: RTXQWQORYQXTRG-ZFWWWQNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 405.4, ALogP 3.71, HBA 5, HBD 2, PSA 54.25, QED 0.65
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: YZYHMGHWJJCRHB-BZKCWWETSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.67, ALogP 4.81, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): CN(C)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: JEZBYQVEVLGPRT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.55, ALogP 2.92, HBA 8, HBD 4, PSA 127.84, QED 0.44
Compound (SMILES): C[C@H]1C[C@@H](Nc2cccc(-c3cnc4ccc(C(F)F)cn34)n2)CN1
InChIKey: HZTTZLKMUYCZIG-WCQYABFASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1
InChIKey: SUBPHKKETPBNIO-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat brain MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 15 mins by HPLC-ED method
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 257.33, ALogP 2.89, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: LTAIWINFHUGBTP-VPOGTEGPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 494.54, ALogP 2.71, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc(Cl)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: IOWKTPSRLYFUJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) incubated for 30 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.9, ALogP 4.01, HBA 5, HBD 2, PSA 101.15, QED 0.49
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIKey: RIVMTRITAVCXHN-WUEYEGCSSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Binding affinity to maltose binding protein-tagged BDK (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): CC1CCNc2c(C(=O)NC/C=C/S(C)(=O)=O)cccc21
InChIKey: PMEBXGMVJYIORO-ONNFQVAWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.4, ALogP 1.89, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-NIKXELFSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 472.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-RLVVEHDISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 441.5 nM (pChEMBL 6.360000133514404)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C1CC1
InChIKey: ITFIXTJDZUJCEE-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 367.43, ALogP 3, HBA 6, HBD 2, PSA 63.48, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: OWNJDZDUSHPLEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 502.62, ALogP 3.84, HBA 8, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: NQDSOWVOJSLWJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 488.59, ALogP 3.45, HBA 8, HBD 4, PSA 127.84, QED 0.42
Compound (SMILES): COc1ccccc1C#Cc1c(-c2ccc(OCC(=O)NC3CC3)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: AHTOQJRRSQMZFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): CCN(CC)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: QHSZIUORAVDBDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 490.61, ALogP 3.7, HBA 8, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCNc2ccc(C3CCC(=O)NC3=O)cc2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: PBGKJECWPCLNGM-RWXFGYRSSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2312.4 nM (pChEMBL 5.639999866485596)
Descriptors: MW 892.05, ALogP 5.6, HBA 14, HBD 6, PSA 226.07, QED 0.04
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: AZRVCERBAMDKDQ-BULIMZIHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.65, ALogP 4.42, HBA 7, HBD 3, PSA 136.82, QED 0.21
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2ccccn2)c2c(N)ncnc21
InChIKey: IOWNHWRBCSMFNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 361.41, ALogP 3.58, HBA 8, HBD 1, PSA 108.54, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: RIWAHSFQGIAROI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.42, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): O=C(CO)NCCc1cc(O)c(O)cc1I
InChIKey: NZLYHOUVYYLMJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.11, ALogP 0.35, HBA 4, HBD 4, PSA 89.79, QED 0.47
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(-c3cccc4ccccc34)o2)c1
InChIKey: JBHJYUOCGFPTOC-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in HEK293 cells assessed as inhibition of MDL29,951-induced recruitment of Galpha12 effector Rap1GAP-RLucII to cell membrane preincubated for 20 mins followed by MDL29,951 addition and measured after 5 mins by G protein effector membrane translocation assay
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 387.39, ALogP 5.06, HBA 4, HBD 2, PSA 88.77, QED 0.5
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IUYYSXCGGXBBGN-GUCDECIDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.73, ALogP 5.44, HBA 7, HBD 3, PSA 136.82, QED 0.16
Compound (SMILES): Cc1cc(C)cc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c1
InChIKey: AQUXKZJUSQYCPG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4c(Cl)c(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NWSVAEQTLPUAKA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 523.47, ALogP 5.21, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): Cc1cc(F)cc(Nc2ncccc2C(N)=O)c1
InChIKey: PNQMRLLDWZJLNE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.26, ALogP 2.37, HBA 3, HBD 2, PSA 68.01, QED 0.87
Compound (SMILES): CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
InChIKey: HXJNPTQRPZSTHS-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 369.44, ALogP 2.74, HBA 6, HBD 3, PSA 74.48, QED 0.66
Compound (SMILES): C=CCNC(=O)CO
InChIKey: LYRWBZKKWOABKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.72, HBA 2, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): Cc1ccc(-n2ccc(=O)c(O)c2)cc1
InChIKey: FFEHYVVZOKJHPZ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat brain MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 15 mins by HPLC-ED method
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CC5(CNC5)C4)n3)n2c1
InChIKey: WGQUSQTWZRXHGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 355.39, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCOCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: ZLISVPALSNLZCW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.46, ALogP 2.22, HBA 8, HBD 4, PSA 133.83, QED 0.49
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@@H]4CCCNC4)n3)n2c1
InChIKey: DUHNXJPMZQUXOC-CYBMUJFWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 343.38, ALogP 3.5, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-XVVVBQDPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 113.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Cc1ccc(CCCCn2ccc(=O)c(O)c2)cc1C
InChIKey: WANZULUUEIDVQJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat brain MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 15 mins by HPLC-ED method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 271.36, ALogP 3.19, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3Cl)cc2C(N)=O)c1
InChIKey: QBMHNAJRNLLZML-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.82, ALogP 4.77, HBA 4, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-KDURUIRLSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3c(F)cc4[nH]c(C)nc4c3F)c(C(N)=O)c2N)c1
InChIKey: GKKSEORWFYILJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 475.46, ALogP 2.6, HBA 6, HBD 4, PSA 144.71, QED 0.26
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: UXGUJALWZMMZLG-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.62, ALogP 6.11, HBA 5, HBD 1, PSA 70.87, QED 0.37
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: SPZWEDSSAIAPRC-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.47, ALogP 2.74, HBA 7, HBD 3, PSA 83.71, QED 0.61
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3c(F)c(F)c(F)c(F)c3F)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: HCGVAASRZBKUCX-OYRHEFFESA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 812.87, ALogP 9.98, HBA 8, HBD 0, PSA 113.04, QED 0.09
Compound (SMILES): CC(C)(C)c1onc(-c2c(Br)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: BPRSNOGAKKKHKL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Renilla-fused FXR (unknown origin) transfected in human HepG2 cells assessed as FXR transactivation in presence of CDCA by luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.29, ALogP 8.11, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccccn23)c1
InChIKey: CXDACHCGMUKZFQ-GJZGRUSLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 296.35, ALogP 2.72, HBA 4, HBD 2, PSA 41.36, QED 0.78
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C#N)cn4n3)n2)C[C@@H]1F
InChIKey: BPPIWKMDLYHLIU-RBUKOAKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 496.55, ALogP 2.96, HBA 11, HBD 1, PSA 114.76, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](C)NC(=O)c4ccc(/C=C/C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IICSKCHPPOBKKL-HHPJAXIMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCCC3)cc2)nc1C(=O)Nc1cc(O)cc(O)c1
InChIKey: HCFDEXQEMGZOTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.46, ALogP 2.99, HBA 7, HBD 4, PSA 124.6, QED 0.51
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(F)cc3F)cc2C(N)=O)c1
InChIKey: FKAPFUVNOPCJBJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.35, ALogP 4.39, HBA 4, HBD 3, PSA 80.04, QED 0.62
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)NCCCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: IPPCPOXSLCQWQM-XGGZZUFLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 826.96, ALogP 4.21, HBA 14, HBD 3, PSA 210.6, QED 0.11
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IHSNUMQVTPDGDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as IL-2 level pretreated for 4 hrs followed by anti-CD3/CD28 stimulation for 20 mins by HTRF method
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 499.58, ALogP 3.33, HBA 9, HBD 2, PSA 120.42, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: RIVMTRITAVCXHN-XNYCMSQESA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) in presence of ATP by competitive based ADP-Glo HTS assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4C(F)(F)F)n3)n2c1
InChIKey: YGDAYHUWESEYBV-AAEUAGOBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 397.35, ALogP 3.9, HBA 5, HBD 2, PSA 54.25, QED 0.66
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(C(=O)N5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: RZUZVFNLUZEABF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1008.14
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCCN3CCOCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: LWMXWPYYEKZIPO-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 759.98, ALogP 7.81, HBA 10, HBD 0, PSA 125.51, QED 0.14
Compound (SMILES): CCN(CC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: OBJHPDSRCRXSHH-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 746, ALogP 8.82, HBA 9, HBD 0, PSA 116.28, QED 0.12
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: IPXVERBAEVXFEM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 329.35, ALogP 3.11, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C(F)F
InChIKey: ADZIVKPBSXCYEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human PBMC cells assessed as IL-2 level pretreated for 4 hrs followed by anti-CD3/CD28 stimulation for 20 mins by HTRF method
Measurement: EC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 535.56, ALogP 4.19, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: ALUVIRDXTMPYNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 982.11, ALogP 5.46, HBA 14, HBD 2, PSA 189.57, QED 0.15
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RRSSGWLYNZHLSI-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.57, ALogP 5.8, HBA 5, HBD 1, PSA 70.87, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(Nc2ccccc2C(C)(C)C)n1
InChIKey: QINDLRAUAAVTHB-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged human recombinant PI3K-p110alpha extracted from baculovirus-infected Sf9 insect cells incubated for 1 hr by microbeta counter analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 479.61, ALogP 4.43, HBA 7, HBD 3, PSA 126.13, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CC(c1c[nH]c3ccc(OC)cc13)N2
InChIKey: JCIIGTWSSUKAHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 15 mins followed by p-tyramine addition by amplex red reagent based fluorescence microplate reader assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.35, ALogP 3.89, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccs1
InChIKey: VZFHEABIBYXVLE-CDJQDVQCSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.36, ALogP 2.5, HBA 5, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): c1cc(N[C@@H]2CCNC2)nc(-c2cnc3ccccn23)c1
InChIKey: LSPAZTAZPMMNBM-GFCCVEGCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 279.35, ALogP 2.17, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2Cl)cc1)NC1CC1
InChIKey: LBBONEAFLQEIAI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-WBVITSLISA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQTOANUVVZPDEE-CKSIWDTGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR assessed as reduction in acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 205.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1617.88
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN(C)C)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: ODTNNTFLFBDIFM-ZRZAMGCNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 703.92, ALogP 7.65, HBA 9, HBD 0, PSA 116.28, QED 0.2
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCO
InChIKey: KQRBVEQUZJNEER-FMIVXFBMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as induction of current by patch clamp assay
Measurement: EC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 269.34, ALogP 1.33, HBA 4, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): CCCc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: JLFYUBSTDJSVRL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.45, ALogP 5.07, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCCc1cc(O)c(O)cc1I
InChIKey: GNGUFOJVMJJPTP-NTEUORMPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 487.33, ALogP 3.6, HBA 5, HBD 3, PSA 95.86, QED 0.16
Compound (SMILES): O=C1CC(Nc2cccc(-c3cnc4ccccn34)n2)CN1
InChIKey: IRVZDSGFAUORCI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 293.33, ALogP 1.7, HBA 5, HBD 2, PSA 71.32, QED 0.77
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: QXLIBFBXLNBEER-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 497.5, ALogP 4.57, HBA 6, HBD 3, PSA 118.23, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1noc(C3CC3)c1-c1ccccn1)nn2[C@H]1C[C@H](C(=O)O)C1
InChIKey: FUFBVYUKSQRBQO-HAQNSBGRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.43, ALogP 3.04, HBA 9, HBD 2, PSA 145.84, QED 0.5
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: ATJVTOFPWSAEHV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.33, ALogP 4.94, HBA 5, HBD 1, PSA 81.06, QED 0.45
Compound (SMILES): FC(F)c1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: VVCPCWCEHZHNSY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 315.33, ALogP 2.72, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cl.c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4nc[nH]n4)cc23)c1
InChIKey: OIBVXKYKWOUGAO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of 3xFlag-Puro-tagged wildtype human LRRK2 phosphorylation at Ser935 residue overexpressed in HEK293T cells incubated for 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 27.06 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.48, ALogP 3.88, HBA 5, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1C(C)(C)O
InChIKey: UKSPEXTYVPJHIA-ZFWWWQNUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 385.44, ALogP 2.35, HBA 7, HBD 3, PSA 83.71, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: IJZJLOLGLLYAAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.45
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CNC(=O)c4ccc(C(=O)Nc5ccccc5N)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: CDHHQHPMWXDLLD-PIVKCEEPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 4.03, HBA 7, HBD 3, PSA 136.82, QED 0.22
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-GWHBCOKCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3ccc(C4CC4)cn23)n1
InChIKey: SRCLLEDPPXOXGH-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 337.4, ALogP 3, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): CN(Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCCCC4)c3)c(=O)c2[nH]1)C1CCC1
InChIKey: CAWQAVHDYYRGCQ-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.09, ALogP 5.8, HBA 6, HBD 1, PSA 71.74, QED 0.34