lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(C(=O)NCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: HKVWHYBYNQUNIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.47, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.43
Compound (SMILES): COc1cc2cc(C(=O)NCCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: PNLPFQKIMGCVJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.5, ALogP 3.45, HBA 6, HBD 1, PSA 81.01, QED 0.4
Compound (SMILES): COc1cc2cc(C(=O)OCCCN(C)Cc3ccccc3)c(=O)oc2cc1OC
InChIKey: UWDYEAMCMAZSKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.45, ALogP 3.49, HBA 7, HBD 0, PSA 78.21, QED 0.3
Compound (SMILES): COc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: XRYSLRVAASHFKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.45, ALogP 2.77, HBA 6, HBD 0, PSA 72.22, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC
InChIKey: GCHGPFHQGAFCKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine acetylcholinesterase using acetylcholine iodide as substrate incubated for 20 mins prior to substrate addition measured after 3 mins by Ellman's method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.48, ALogP 3.2, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccnnc3)ncnc21
InChIKey: NMOPSVILFGBLLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(C(C)(C)CO)nc21
InChIKey: JSJVSQMHVJPNON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: HFEVNTGRPXCJIM-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIKey: SBNNOXYSSSCMJX-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccnnc3)nc(Cl)nc21
InChIKey: ZBJCJDGVTDSVKX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cc3cnccn3)nc21
InChIKey: VOGHSHGSWKPYDL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.39, ALogP 2.32, HBA 9, HBD 1, PSA 107.19, QED 0.59
Compound (SMILES): CC(C)n1c(Nc2cncc(C(C)(C)CO)n2)nc2cncnc21
InChIKey: QANARQAQGBHTKK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: UJVJXKMEZMFCNM-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1cncc(Nc2nc3cncnc3n2C(C)C)n1
InChIKey: VGAXWFQZQONAPZ-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cnccn3)nc(Cl)nc21
InChIKey: PVYDTGBTJLOFKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cncnc3)ncnc21
InChIKey: SQVRWWDOKKXDNA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(C(C)(C)CO)nc21
InChIKey: NGDQZHZQUZQYHB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: FQFGDUPFMGYOMB-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIKey: ZPKXDHHDZZKMKI-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Nc3cncnc3)nc21
InChIKey: BUKNIOLWHFXEIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 348.37, ALogP 2.47, HBA 10, HBD 2, PSA 119.22, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIKey: FWFMLCFXVACEPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(C(C)(C)CO)nc21
InChIKey: KFPJAZJGEGSONG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.39, ALogP 2.21, HBA 8, HBD 2, PSA 101.64, QED 0.74
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3ccncn3)ncnc21
InChIKey: HOJBUXIOEFVBQT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 329.36, ALogP 1.01, HBA 9, HBD 3, PSA 121.87, QED 0.61
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: VKKIPHDPLVDNSB-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncn2)c2ncn(C(C)C)c2n1
InChIKey: IQCJUFCNJOJFEQ-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncn3)nc(Cl)nc21
InChIKey: YNYDUIJKRGDDNZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: RQMFTTZNRWHFLF-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 2.37, HBA 9, HBD 3, PSA 113.67, QED 0.59
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-NSHDSACASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(Nc3ncccn3)nc(Cl)nc21
InChIKey: AFPMXBBQYXHQCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.73, ALogP 2.59, HBA 7, HBD 1, PSA 81.41, QED 0.75
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIKey: CLTIRFBQVYXMKS-LLVKDONJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.41, ALogP 2.12, HBA 9, HBD 3, PSA 113.67, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: NCBDOQFSGNRAHL-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccncc2)c2ncn(C(C)C)c2n1
InChIKey: SVBJNUDKKXGVHI-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1c(C(CO)CO)nc2c(Nc3cccnc3)ncnc21
InChIKey: MKLNVNFIBKVSOF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.38, ALogP 1.61, HBA 8, HBD 3, PSA 108.98, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3ccncc3)nc(Cl)nc21
InChIKey: XHQWRFBWWQYEAZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: ASRWRMWLFZMROI-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2cccnc2)c2ncn(C(C)C)c2n1
InChIKey: VMSMVRDDPGJMQF-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3cccnc3)nc(Cl)nc21
InChIKey: SHGWYRLLDXZMHQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-CYBMUJFWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: PFPRIUSIEYKHLZ-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.45, ALogP 2.97, HBA 8, HBD 3, PSA 100.78, QED 0.6
Compound (SMILES): CC[C@@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-LBPRGKRZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(Nc2ccccn2)c2ncn(C(C)C)c2n1
InChIKey: SZQLGGOIDGLQBH-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.42, ALogP 2.73, HBA 8, HBD 3, PSA 100.78, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(Nc3ccccn3)nc(Cl)nc21
InChIKey: HDYWXTKTEYTFNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant GST-fused human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 288.74, ALogP 3.2, HBA 6, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCn2nnc(C(=O)O)c2C(=O)O)cc1
InChIKey: WLEMJYQETVLQHT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.32, ALogP -0.08, HBA 7, HBD 3, PSA 151.48, QED 0.66
Compound (SMILES): CS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIKey: AQLBHUYNCHAJNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 278.25, ALogP -1.78, HBA 7, HBD 3, PSA 151.48, QED 0.55
Compound (SMILES): CCS(=O)(=O)NCCn1nnc(C(=O)O)c1C(=O)O
InChIKey: HHQBJBLHQWQERR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 292.27, ALogP -1.39, HBA 7, HBD 3, PSA 151.48, QED 0.56
Compound (SMILES): O=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)O
InChIKey: APEPHBUDEZXZEV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.32, ALogP -0.35, HBA 7, HBD 3, PSA 151.48, QED 0.62
Compound (SMILES): CN(CCn1nnc(C(=O)O)c1C(=O)O)S(=O)(=O)c1ccccc1
InChIKey: UZAZHTMYEJLQNX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.34, ALogP 0, HBA 7, HBD 2, PSA 142.69, QED 0.71
Compound (SMILES): O=C(O)c1nnn(CCN(c2ccccc2)S(=O)(=O)c2ccccc2)c1C(=O)O
InChIKey: VGOARNIEJUXEET-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.42, ALogP 1.57, HBA 7, HBD 2, PSA 142.69, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCn2nnc(C(=O)O)c2C(=O)O)cc1
InChIKey: APEATOYJFRFYNZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.34, ALogP -0.04, HBA 7, HBD 3, PSA 151.48, QED 0.63
Compound (SMILES): CCCN(CCn1nnc(C(=O)O)c1C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIKey: PGIJGVQJRFPFPS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.43, ALogP 1.08, HBA 7, HBD 2, PSA 142.69, QED 0.64
Compound (SMILES): O=C(O)c1nnn(CCNS(=O)(=O)c2ccccc2C(F)(F)F)c1C(=O)O
InChIKey: UJCVYAXJWLRQKQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.31, ALogP 0.67, HBA 7, HBD 3, PSA 151.48, QED 0.6
Compound (SMILES): O=C(O)c1nnn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C(=O)O
InChIKey: ZCEQSXXDVOSYNH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.31, ALogP 0.67, HBA 7, HBD 3, PSA 151.48, QED 0.6
Compound (SMILES): COC(=O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)OC
InChIKey: ISMOUWICTKQBGT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 368.37, ALogP -0.17, HBA 9, HBD 1, PSA 129.48, QED 0.67
Compound (SMILES): NOC(=O)c1nnn(CCNS(=O)(=O)c2ccccc2)c1C(=O)ON
InChIKey: CODQJCWISVUNOM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 370.35, ALogP -1.68, HBA 11, HBD 3, PSA 181.52, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCn2nnc(C(=O)O)c2C(=O)O)cc1
InChIKey: PHDJVVDRDKJMCZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.37, ALogP 0.35, HBA 7, HBD 3, PSA 151.48, QED 0.56
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1
InChIKey: RZQJQMRPNLJMJL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 333.4, ALogP 1.83, HBA 6, HBD 2, PSA 97.86, QED 0.74
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(Br)cc4)cc23)CC1
InChIKey: DSBUVAUEIHFCMH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.29, ALogP 2.72, HBA 5, HBD 2, PSA 74.07, QED 0.71
Compound (SMILES): CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(Cl)c(Cl)c4)cc23)CC1
InChIKey: RTJMINKPGXBRGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 36120 nM (pChEMBL 4.440000057220459)
Descriptors: MW 377.28, ALogP 3.27, HBA 5, HBD 2, PSA 74.07, QED 0.72
Compound (SMILES): Nc1nc(N2CCNCC2)c2cc(-c3ccc(F)cc3)[nH]c2n1
InChIKey: GNWGWEURGWIICQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.35, ALogP 1.76, HBA 5, HBD 3, PSA 82.86, QED 0.67
Compound (SMILES): CCN1CCN(c2nc(N)nc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIKey: SKDHGDKDDVZKLD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.41, ALogP 2.49, HBA 5, HBD 2, PSA 74.07, QED 0.77
Compound (SMILES): CC(C)N1CCN(c2nc(N)nc3[nH]c(-c4ccc(F)cc4)cc23)CC1
InChIKey: MUQZYZOPNWVRRI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 48010 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.43, ALogP 2.88, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): CN1CCCN(c2nc(N)nc3[nH]ccc23)CC1
InChIKey: SUCQRXUPCXTVSO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 246.32, ALogP 0.68, HBA 5, HBD 2, PSA 74.07, QED 0.77
Compound (SMILES): CN1CCCN(c2nc(N)nc3[nH]c(-c4ccccc4)cc23)CC1
InChIKey: NXYYLCZMJKQERA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]Histamine from human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai/o and Gbeta1gamma
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.42, ALogP 2.35, HBA 5, HBD 2, PSA 74.07, QED 0.76
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2c1CCCC2
InChIKey: ZDLVOWQMOKZHBK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 383.88, ALogP 5.41, HBA 2, HBD 2, PSA 62.32, QED 0.56
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
InChIKey: XYIJQMZUCQCNMO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 371.86, ALogP 5.16, HBA 3, HBD 1, PSA 51.46, QED 0.61
Compound (SMILES): Cn1c(C(=O)O)c(CCCOc2cccc3ccccc23)c2ccccc21
InChIKey: WDWZXNZFJUGMSF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 359.43, ALogP 5.04, HBA 3, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): Cc1c(C(=O)O)oc2ccc(Cl)cc12
InChIKey: QEYMIQBZTUQKAC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 210.62, ALogP 3.09, HBA 2, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)oc2cc(Cl)ccc12
InChIKey: JHAVUEBXBBRYED-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 210.62, ALogP 3.09, HBA 2, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)oc2c(C)cccc12
InChIKey: KUEJSYJMMRPGTH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 190.2, ALogP 2.75, HBA 2, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c(C(=O)O)oc2c1C
InChIKey: VJKQDNBXKMSKKV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 204.22, ALogP 3.06, HBA 2, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): O=C(O)c1cc2c(Br)cc(Cl)cc2o1
InChIKey: FSMYDGIHIYJHHE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 275.49, ALogP 3.55, HBA 2, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): Cn1c(C(=O)O)cc2cc(Br)ccc21
InChIKey: GCGFIFNQFLLJIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 254.08, ALogP 2.64, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): Cc1cccc2c(-c3ccccc3)c(C(=O)O)[nH]c12
InChIKey: OSOLISRTJWBBIW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 640000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Cc1cc(OCCC(=O)O)cc(C)c1Cl
InChIKey: OEIJOSOCXFPJQX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 228.67, ALogP 2.81, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): c1ccc2c(CSc3ncn[nH]3)cccc2c1
InChIKey: ULTUFXIBAOPILK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCc1cccc2ccccc12
InChIKey: YHJPBXFIHDAQRI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.42, ALogP 5.54, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCc1cccc2ccccc12
InChIKey: QDTXDGOGBYEEKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 346.45, ALogP 5.93, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(O)c1sc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: WEKMYYBVUYSISQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.45, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCc1cccc2ccccc12
InChIKey: IRIRYEAKZCFSIR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 316.36, ALogP 5.07, HBA 2, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCc1cccc2ccccc12
InChIKey: FJJCJILQICJOAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.38, ALogP 5.46, HBA 2, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(O)c1oc2ccccc2c1CCCOc1cccc2ccccc12
InChIKey: XCFJIAWXXGRBEJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.38, ALogP 5.3, HBA 3, HBD 1, PSA 59.67, QED 0.48
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccccc1
InChIKey: VHWIMNXKIKSFJQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 295.34, ALogP 3.88, HBA 2, HBD 2, PSA 62.32, QED 0.68
Compound (SMILES): Cc1ccccc1OCCCc1c(C(=O)O)[nH]c2ccccc12
InChIKey: CTPFNROLYIEEPO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.37, ALogP 4.19, HBA 2, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1CCCOc1ccccc1C(F)(F)F
InChIKey: ZYUVAKAGNDFDQF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.33, ALogP 4.9, HBA 2, HBD 2, PSA 62.32, QED 0.61
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIKey: KWGVHWHFCFSQAZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 226.68, ALogP 3.56, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: LVVYZSPKMRDDBP-QKUYTOGTSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 764.97, ALogP 0.28, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: YTDSLMKSSLBQNG-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 779, ALogP 0.67, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: SBLVHEUBRCDYMQ-ZTTXAYQISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 793.03, ALogP 1.06, HBA 8, HBD 8, PSA 244.94, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: OZTHMHANIFLDRK-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 785.05, ALogP 1.4, HBA 8, HBD 8, PSA 244.94, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2Cl)NC(=O)[C@@H](N)CCCCCCCCNC(=O)[C@@H]2CCCN2C1=O
InChIKey: XSBPMQOYVMBOAJ-XDIGFQIYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 813.44, ALogP 1.32, HBA 8, HBD 8, PSA 244.94, QED 0.12