lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1csc(C(=C2CCOCC2)c2ccc3ccccc3c2)c1
InChIKey: UVUHBWZHWRFZIV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of human isoprenylcysteine carboxyl methyltransferase expressed in yeast His10myc3N-Icmt membranes using AFC substrate and [14C]-SAM and incubated for 30 mins by liquid scintillation counting based methyltransferase vapor diffusion assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.43, ALogP 5.51, HBA 2, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1cccc(N(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: ZLIFMSDWHKHPMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake preincubated for 15 mins prior to capsaicin challenge measured after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 593.65, ALogP 6.2, HBA 5, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O
InChIKey: LCFYRSDVZKRXGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human N-terminal 6His-tagged BRD9 isoform 1 by SPR method
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 242.28, ALogP 1.46, HBA 3, HBD 1, PSA 65.09, QED 0.87
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2)cc(OC)c1CN(C)C
InChIKey: OAXPZAPALNMAIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of human N-terminal GST-tagged BRD7 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.4, ALogP 2.44, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)cc(OC)c1CN(C)C
InChIKey: GQTWFQWDINXZPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 33234 nM (pChEMBL 4.480000019073486)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)C
InChIKey: JSTVWXBDEJQXEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 16654 nM (pChEMBL 4.78000020980835)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
InChIKey: UIULTDHSORWSLL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 50857 nM (pChEMBL 4.289999961853027)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ncccc23)cc(OC)c1CN(C)C
InChIKey: MTMDVAIOWKVHEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccncc23)cc(OC)c1CN(C)C
InChIKey: UPTRHHQDRFTXBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cccnc23)cc(OC)c1CN(C)C
InChIKey: ZQINLBLOOLHFAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cncnc23)cc(OC)c1CN(C)C
InChIKey: SZKYAPUMPFTJEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.07, HBA 7, HBD 0, PSA 69.48, QED 0.7
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2C)c(OC)cc1CN(C)C
InChIKey: ZEAWZAPWYCAHPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 59555 nM (pChEMBL 4.21999979019165)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)c(OC)cc1CN(C)C
InChIKey: HVCMKCFFIPJAMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 30330 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.43, ALogP 2.75, HBA 5, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human CECR2 expressed in Escherichia coli L21(DE3)-R3-pRARE2 cells by VP-ITC method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C
InChIKey: MRBGNQFNVNUZTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human N-terminal GST-tagged BRD2-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 21687 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.43, ALogP 3.28, HBA 5, HBD 0, PSA 43.7, QED 0.71
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: AVYLMJODKHVQHD-SDEOLOGJSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0W0
Assay: Agonist activity at rat GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3765.24
Compound (SMILES): CCNc1ccc(-c2nc3ccccc3n3cccc23)cc1
InChIKey: OEUMSXQHYXCNBG-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51-mediated homologous recombination in human HEK293-DR-GFP cells transfected with pCBASce expressing I-Sce-I after 24 hrs following transfection by 7-aminoactinomycin D staining based flow cytometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.37, ALogP 4.59, HBA 3, HBD 1, PSA 29.33, QED 0.6
Compound (SMILES): CN(c1ccc(O)cc1)c1nc(-c2ccccn2)cs1
InChIKey: OXXRMKKAGJYBBX-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cells coexpressing TARP gamma-3 assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 283.36, ALogP 3.68, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1nc(-c2ccccn2)cs1
InChIKey: JFJUPFXFDINWRD-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 307.38, ALogP 3.85, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1ccn(-c2ccccn2)n1
InChIKey: PNHHRWFIFSETRC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 290.33, ALogP 2.91, HBA 5, HBD 1, PSA 62.63, QED 0.63
Compound (SMILES): CN(c1ccc2[nH]c(=O)sc2c1)c1nc(-c2ccccn2)cs1
InChIKey: CRPQUNBPUQJQJE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 340.43, ALogP 3.88, HBA 6, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-NSHDSACASA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
InChIKey: CPNJIZRYNQHWHQ-LLVKDONJSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1ccc(CN(c2ccc3[nH]ncc3c2)c2nc(-c3ccccn3)cs2)n1
InChIKey: DDEMFZYBCBJLRK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 387.47, ALogP 4.15, HBA 7, HBD 1, PSA 75.52, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(F)cn2)n1
InChIKey: YCRPNLDDGLKLJG-JTQLQIEISA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.38, ALogP 3.46, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCC(C)(C)O)cn2)n1
InChIKey: FFVHXLLNNNHUKW-AWEZNQCLSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 408.53, ALogP 4.03, HBA 6, HBD 2, PSA 83.8, QED 0.5
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(CCO)cn2)n1
InChIKey: NLLJBKWGHPARPW-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.45, ALogP 2.86, HBA 6, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 83300 nM (pChEMBL 4.079999923706055)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): C[C@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1
InChIKey: HLTKOFPQDKJCAN-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at human iGluA1 receptor flip isoform expressed in CHO-S cells assessed as inhibition of glutamate-induced increase in intracellular calcium levels after 2 mins followed by cyclothiazide/glutamate addition by fluo-4 NW dye based fluorescence imaging plate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.45, ALogP 2.69, HBA 7, HBD 2, PSA 93.03, QED 0.53
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)C[C@H](O)CC(C)C
InChIKey: PFGAVEWICNHWDW-OJQJCOIDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human Jurkat cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-UKINTSNHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human HaCaT cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)C[C@@H](O)CC(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: ZMDIGTZBNFTKRP-MWPQPVTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human HaCaT cells expressing lentiviral VDRE-luciferase vector assessed as VDRE-mediated transcriptional activity measured after 24 hrs by luciferase transcriptional reporter assay
Measurement: EC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FZTJERAWWYKCDB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.96, ALogP 3.87, HBA 8, HBD 1, PSA 87.89, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1
InChIKey: FBFCEASGGVTKEY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.91, ALogP 3.57, HBA 8, HBD 1, PSA 93.24, QED 0.53
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: BLGAPWCYLDPMFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c(C)n2)CC1
InChIKey: APLSHXFBXOJEDP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIKey: JVFLXTNKVBOVBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: ONDLPAJKNFWPJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CCNCC1
InChIKey: UMHKPLNSKRNIJU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.9, ALogP 3.62, HBA 8, HBD 2, PSA 84.96, QED 0.54
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)c2C)CC1
InChIKey: PAJUGXUVYBQAGG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): COc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DGKDQGNOYZSJDK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.93, ALogP 3.58, HBA 9, HBD 1, PSA 102.47, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c(C)n2)CC1
InChIKey: HIMUEIQDEDWCOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2ncc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: MKEZXJZAKPJGKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 450.93, ALogP 3.88, HBA 8, HBD 1, PSA 93.24, QED 0.51
Compound (SMILES): Cc1nn(C2CCNCC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: YAZNPWINUJRGSE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.92, ALogP 3.93, HBA 8, HBD 2, PSA 84.96, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: HXLBSRYLXTTYQD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.96, ALogP 4.19, HBA 8, HBD 1, PSA 93.24, QED 0.49
Compound (SMILES): CCOc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: DLKLSEQEOIJHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.96, ALogP 3.97, HBA 9, HBD 1, PSA 102.47, QED 0.45
Compound (SMILES): CCc1nn(C2CCN(C(C)=O)CC2)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: GVBSYPNRBBBGNI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): CCc1c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)cnn1C1CCN(C(C)=O)CC1
InChIKey: BPFRWNTWHHVPFL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.96, ALogP 4.13, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): Cc1nn(C2CCN(CCO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WBXJUFGWKGSYIT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 466.98, ALogP 3.63, HBA 9, HBD 2, PSA 96.4, QED 0.45
Compound (SMILES): CNC(=O)CN1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: CPBLOMTVTOMHRT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(CC(=O)N(C)C)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: FDWQWRCUIAECJN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 508.03, ALogP 3.73, HBA 9, HBD 1, PSA 96.48, QED 0.42
Compound (SMILES): Cc1nn(C2CCN(C(=O)CO)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: WNDWJPYYIUKFOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 480.96, ALogP 3.16, HBA 9, HBD 2, PSA 113.47, QED 0.45
Compound (SMILES): COCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: AHOSVWQBRHCKAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 494.99, ALogP 3.81, HBA 9, HBD 1, PSA 102.47, QED 0.43
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)O)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: PZKWAHCUWGHBLH-MRXNPFEDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced human IGF1R autophosphorylation expressed in IGF-1R knock-out mouse fibroblasts
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 494.99, ALogP 3.55, HBA 9, HBD 2, PSA 113.47, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)CN)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: ILEKZDZXDKJKKW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 479.98, ALogP 3.12, HBA 9, HBD 2, PSA 119.26, QED 0.45
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): Cc1nn(C2CCN(C(=O)[C@@H](C)N)CC2)c(C)c1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: HZSFGSOFGMHYMF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 494, ALogP 3.51, HBA 9, HBD 2, PSA 119.26, QED 0.44
Compound (SMILES): CNCC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1
InChIKey: URRXEWDNSQBJIA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells after 6 mins by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 494, ALogP 3.38, HBA 9, HBD 2, PSA 105.27, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccccc1O
InChIKey: BLEVPIDFNNFTHJ-CMDGGOBGSA-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 using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ccn1
InChIKey: OBLSISDDOFBSSH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 438.36, ALogP 5.86, HBA 4, HBD 3, PSA 75.28, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4[nH]nnc4c3)c2c1
InChIKey: BADLCNNRJNFTPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.38, ALogP 2.65, HBA 6, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIKey: XEKDPXXEVXIHAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.44, ALogP 3.99, HBA 6, HBD 1, PSA 71.95, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: BCAKUFHSLVJJMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.38, ALogP 3.4, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccccc12
InChIKey: QDYGUGLJTQUUQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 250.3, ALogP 3.99, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(=O)NCC3CCOCC3)cc12
InChIKey: QLSAXYFWMHAMER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.47, ALogP 4.15, HBA 5, HBD 3, PSA 83.48, QED 0.61
Compound (SMILES): COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
InChIKey: XJOTURXACDUWHV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.33, ALogP 4, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: MTPGOBLNEBRILY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.3, ALogP 5.01, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: HTDKYMMOSDHZSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.44, ALogP 4.18, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in Pam2CSK4-stimulated HEK-293 cells over-expressing TLR2 assessed as IL8 secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.57, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(C)CC3)c3ncnc(N)c23)cc1
InChIKey: RSWVUHGRSKMXFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.46, ALogP 1.63, HBA 7, HBD 1, PSA 76.1, QED 0.77
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: NKTVKMCHRMDFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 408.55, ALogP 1.56, HBA 8, HBD 1, PSA 79.34, QED 0.64
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(OC)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: NTVNACFXAFFJQX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 497.6, ALogP 3.54, HBA 10, HBD 2, PSA 129.65, QED 0.5
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: XJGZXZXWDRLHBF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 524.67, ALogP 3.7, HBA 10, HBD 2, PSA 123.66, QED 0.45
Compound (SMILES): CN1CCN(/C=C2\CCn3c2nc(=O)c2c(Cl)cccc23)CC1
InChIKey: VLPRXFLUVHYBBT-VAWYXSNFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to His6-tagged human recombinant SMARCA2B bromodomain expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by VP-ITC microcalorimetry
Measurement: Kd = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.82, ALogP 2.04, HBA 5, HBD 0, PSA 41.37, QED 0.8