lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([C@@]2(O)CCN(C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: FZXGYNOCALWTNL-AHWVRZQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.55, ALogP 3.04, HBA 9, HBD 3, PSA 104.38, QED 0.39
Compound (SMILES): COc1cc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: AEFQMQXPGQEKCA-YZNIXAGQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 561.64, ALogP 4.35, HBA 10, HBD 3, PSA 130.68, QED 0.31
Compound (SMILES): COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: ZGEHEWCTKGNYEX-AHWVRZQESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.63, ALogP 2.09, HBA 10, HBD 4, PSA 141.32, QED 0.28
Compound (SMILES): COc1cc([C@@]2(O)CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: HEVBHNPHNYVGMY-ZCYQVOJMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.52, ALogP 2.7, HBA 9, HBD 4, PSA 113.17, QED 0.35
Compound (SMILES): COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1
InChIKey: QWZLSPOZTWBRAI-LSYYVWMOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 595.68, ALogP 1.28, HBA 11, HBD 4, PSA 175.62, QED 0.22
Compound (SMILES): COc1cc([C@@]2(O)CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: ZOFQVSXDXOPPQJ-IGKIAQTJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 518.57, ALogP 1.9, HBA 10, HBD 4, PSA 147.47, QED 0.27
Compound (SMILES): COc1cc(C2CCN(C)CC2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UCTWYFYOCSCLBN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.55, ALogP 3.94, HBA 8, HBD 2, PSA 84.15, QED 0.45
Compound (SMILES): COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: MZYQABZZBYYDNQ-AVRDEDQJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.52, ALogP 3.59, HBA 8, HBD 3, PSA 92.94, QED 0.42
Compound (SMILES): COc1cc([C@@H]2CCN(CC(N)=O)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: XJBKVIGGAMJKLF-CVDCTZTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by enzymatic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.58, ALogP 2.79, HBA 9, HBD 3, PSA 127.24, QED 0.34
Compound (SMILES): COc1cc([C@@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-RDPSFJRHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: UVPQQVIBGBMPDZ-YKSBVNFPSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by cellular assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.58, ALogP 3.3, HBA 9, HBD 3, PSA 104.38, QED 0.35
Compound (SMILES): CN(C)CCCNC1c2ccccc2CCc2ccccc21
InChIKey: ZZQIUKYXFDLEMN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically
Measurement: Ki = 81600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 294.44, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): NCCN(CCN)C1c2ccccc2CCc2cccnc21
InChIKey: PFOFSQZSPJEVTF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.42, ALogP 1.49, HBA 4, HBD 2, PSA 68.17, QED 0.88
Compound (SMILES): NCCCN(CCCN)C1c2ccccc2CCc2ccccc21
InChIKey: AQUJESQKTMSUCO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.48, ALogP 2.87, HBA 3, HBD 2, PSA 55.28, QED 0.82
Compound (SMILES): NCCCN(CCCCN(CCCN)C1c2ccccc2CCc2ccccc21)C1c2ccccc2CCc2ccccc21
InChIKey: AJXJWZFPYVJZEU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction of trypanothione disulfide by spectrophotometrically
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 586.87, ALogP 6.84, HBA 4, HBD 2, PSA 58.52, QED 0.17
Compound (SMILES): O=C1NC(=O)C(c2nnc3ccccn23)=C1c1c[nH]c2ccccc12
InChIKey: VKQIYNOBMOJREU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 477.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.32, ALogP 1.78, HBA 5, HBD 2, PSA 92.15, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIKey: JZMZMJWZUCNYNN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 154.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.35, ALogP 1.79, HBA 6, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): Cc1cccc2c(C3=C(c4nnc5ccccn45)C(=O)NC3=O)cn(C)c12
InChIKey: GIQGELXCYSCDQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 357.37, ALogP 2.1, HBA 6, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(F)ccc21
InChIKey: RWKSZWCRDWOROJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.34, ALogP 1.93, HBA 6, HBD 1, PSA 81.29, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(F)cc21
InChIKey: FUENYJVNAMJNGE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 204.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 361.34, ALogP 1.93, HBA 6, HBD 1, PSA 81.29, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Cl)ccc21
InChIKey: RCGLHMGDLKIXMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 74.1 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.79, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Cl)cc21
InChIKey: WFOPRVMQCYVSQS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 159.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.79, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21
InChIKey: NUYWNZSBAIIEGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.24, ALogP 2.55, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21
InChIKey: PDBIEGSEZMJSOD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 327.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 422.24, ALogP 2.55, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3nnc4ccccn34)C(=O)NC1=O)cn2C
InChIKey: NMQAAYNHPOXBRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 941.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 373.37, ALogP 1.8, HBA 7, HBD 1, PSA 90.52, QED 0.55
Compound (SMILES): C=CCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIKey: IUSILQOOVMLBJR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.38, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.44
Compound (SMILES): CCCCn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIKey: PDEMGOQKRKZNLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.43, ALogP 3.05, HBA 6, HBD 1, PSA 81.29, QED 0.54
Compound (SMILES): CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21
InChIKey: FTYIWUCMIWVTLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.4, ALogP 2.83, HBA 6, HBD 1, PSA 81.29, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCn2ccnc2)c2ccccc12
InChIKey: NZUGICSWQHCQAO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.46, ALogP 2.54, HBA 8, HBD 1, PSA 99.11, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCO)c2ccccc12
InChIKey: UXLAOLDPQQBBHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.4, ALogP 1.63, HBA 7, HBD 2, PSA 101.52, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCN2CCOCC2)c2ccccc12
InChIKey: NHBBJBOGWGWTRG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli strain BL21-Codon Plus (DE3) using Ser/Thr 9 peptide substrate by Z'-LYTE kinase assay
Measurement: IC50 = 199.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.51, ALogP 1.97, HBA 8, HBD 1, PSA 93.76, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3ccccc3)cc1=O)C2
InChIKey: YXWLJLGDPWJSAE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)cc1
InChIKey: FTBUXYWAAPHQBC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: GXLKSBLWRBXNHA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1
InChIKey: DWWOTQACOVJOEC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.56, ALogP 5.15, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(F)c3)cc1=O)C2
InChIKey: MPAUYRIIPDYWER-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccccc3)c(-c3cccc(Cl)c3)cc1=O)C2
InChIKey: XMPQKKXTNQGHJU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 500.98, ALogP 5.5, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccccc2)c1F
InChIKey: MSMYVKJYMACFCG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1cccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c1
InChIKey: OWEFAHHFPDBJGZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3cccc(F)c3)c(-c3ccccc3)cc1=O)C2
InChIKey: BEAZLKYMDUROHO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIKey: BCPHVBRRBWWPKE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1
InChIKey: WTFHMLBXIKRNAC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.56, ALogP 5.15, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1nc(-c3ccc(F)cc3)c(-c3ccccc3)cc1=O)C2
InChIKey: HWMMFHGSAFFBTJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)c(F)c1
InChIKey: SIPCNNPEUCKFSM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)cc2-c2ccccc2)cc1F
InChIKey: VKPPVAUTZJFQSM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(C)cc2)c1
InChIKey: DXCNYEIWUOLVFU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 510.59, ALogP 5.16, HBA 6, HBD 1, PSA 90.65, QED 0.35
Compound (SMILES): COc1cccc(-c2cc(=O)n(CC3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(F)cc2)c1
InChIKey: LARXTYFZHYECBS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3)c1=O)C2
InChIKey: IAGFPTIINWCRHK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.54, ALogP 4.85, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1
InChIKey: PPTBVXFOIIBLHP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3)c(-c3ccccc3)c1=O)C2
InChIKey: JYRBQGHUNILISR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(Cl)c3)c(-c3ccccc3)c1=O)C2
InChIKey: XDUIIFURCXXYGG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.98, ALogP 5.5, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)cc1
InChIKey: UUMBINHAKQRSCW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3F)c(-c3ccccc3)c1=O)C2
InChIKey: INNXTRNVCBZPHW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccccc3)c1=O)C2
InChIKey: CQMKTKJCIXXKCC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 502.52, ALogP 5.12, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): COc1cccc(-c2cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c(=O)c2-c2ccccc2)c1F
InChIKey: DRHFFSGZGPTTFC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccccc3F)c1=O)C2
InChIKey: CAAUTBHINKSZSN-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3cccc(F)c3)c1=O)C2
InChIKey: HBVBWRXJRMIUKM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3ccccc3)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: XLPXKHYJSLBZBT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.53, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1
InChIKey: YEDMDQBBXZXOOE-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.56, ALogP 4.85, HBA 6, HBD 1, PSA 90.65, QED 0.37
Compound (SMILES): COc1ccc(-c2c(-c3ccccc3)cnn(CC3CCc4c(cccc4OCC(=O)O)C3)c2=O)cc1F
InChIKey: POSRYNRAWSTWPY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 514.55, ALogP 4.99, HBA 6, HBD 1, PSA 90.65, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC(Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@@H](Cn1ncc(-c3cccc(F)c3F)c(-c3ccc(F)cc3)c1=O)C2
InChIKey: MWDJCTOIHXQKCS-QGZVFWFLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.51, ALogP 5.26, HBA 5, HBD 1, PSA 81.42, QED 0.36
Compound (SMILES): O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1ccccc1
InChIKey: CZDDMWZOGMIGCL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant IP receptor expressed in CHO-K1 cells incubated for 1 hr by HTRF cAMP assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.5, ALogP 5.34, HBA 4, HBD 1, PSA 68.12, QED 0.28
Compound (SMILES): CCCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: DXXDCEYHRXKDJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.42, ALogP 3.8, HBA 6, HBD 1, PSA 73.06, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: QVOMUSOMIBQOAC-KHPPLWFESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 442.65, ALogP 7.09, HBA 6, HBD 1, PSA 73.06, QED 0.2
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1
InChIKey: SFWJFKOBLSHZGM-LKAWRWRFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 458.65, ALogP 6.06, HBA 7, HBD 2, PSA 93.29, QED 0.21
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
InChIKey: ZOVOMAXKXHRPNX-JUBZNYLCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx pre-treated 5 mins before capsaicin addition by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.78, ALogP 7.86, HBA 8, HBD 1, PSA 99.36, QED 0.08
Compound (SMILES): Cl.Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: PYFSCYSDPQMEGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 319.44, ALogP 5.35, HBA 6, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc2c(c1)SSSSS2
InChIKey: GQGXBJMPCLSCEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.43, ALogP 5.76, HBA 5, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1cc(N)c2c(c1)SSSSS2.Cl
InChIKey: CGAFPYIEPKSPSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.48, ALogP 4.63, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): Cl.Nc1cccc2c1SSSSS2
InChIKey: LVDPHZGWBBUPCT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in presence of 1 mM GSH
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 251.45, ALogP 4.33, HBA 6, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc2c1SSSSS2)C(F)(F)F
InChIKey: OMMBYCFXYYODAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 415.45, ALogP 6.26, HBA 6, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: UXTVDLHDYGQTKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 361.48, ALogP 5.72, HBA 6, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCNc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: XDMLQTPNUBVWFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 347.5, ALogP 6.19, HBA 6, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): FC(F)(F)c1cc(NCc2ccccc2)c2c(c1)SSSSS2
InChIKey: NWFUAWKNPDQRRG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.57, ALogP 7.37, HBA 6, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): Cl.Cl.Nc1cc(C(F)(F)F)cc2c1SSSc1cc(C(F)(F)F)cc(N)c1SSS2
InChIKey: XPHWBUROVXQSRY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.62, ALogP 8.1, HBA 8, HBD 2, PSA 52.04, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc2c1SSS2
InChIKey: UYXICFIAIIYSNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) pre-incubated for 10 mins before addition of p-nitrophenyl phosphate substrate in absence of GSH
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 285.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): O=C(/C=C(\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O
InChIKey: FVQZBYCHVJMDDI-QHDYCIAZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in pooled mixed-gender human liver microsomes using triazolam substrate in presence of NADPH pre-incubated for 3 mins by HPLC-UV detection method
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 652.67, ALogP 5.67, HBA 7, HBD 1, PSA 87.78, QED 0.13
Compound (SMILES): Cc1c(-c2ccc(F)cc2F)noc1-c1ccc2c(c1)CN(C(C)C)C2=O
InChIKey: RSAAGCWSUZIMPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.38, ALogP 4.96, HBA 3, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): CC(C)N1Cc2cc(-c3cc(-c4ccc(Cl)nc4)no3)ccc2C1=O
InChIKey: BQEOAJIEUAFPMX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.81, ALogP 4.42, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccc4c(c3)CN(C(C)C)C4=O)on2)cn1
InChIKey: JAQSBCZWUVWMOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.39, ALogP 3.78, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)C1=C2OC(C)C1(C)C
InChIKey: VIWNRCMMXHNYKW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIKey: BSUZENAGLOUIDP-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1cccc2c1C1=C(C(=O)C2=O)C(C)(C)C(C)O1
InChIKey: BJWTWNKKVWBIKG-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human A549 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCN(C)Cc3ccccc3)oc2c1
InChIKey: RUUBYQYTHLJKBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.44, ALogP 2.76, HBA 6, HBD 2, PSA 92.01, QED 0.57
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: KESUNSAUXDWKDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: LRRJLABJXWWLLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.47, ALogP 2.77, HBA 7, HBD 2, PSA 101.24, QED 0.51
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: URFQTQWDKFSECR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.5, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCN(C)Cc3ccccc3)oc2c1
InChIKey: MKTFJJLUCNNZDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: OSEPHVATBHBOQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 424.5, ALogP 3.54, HBA 6, HBD 2, PSA 92.01, QED 0.48
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: XYRZBMSYAVCWJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.5, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: ZYMJMLHCBBBITB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.52, ALogP 3.55, HBA 7, HBD 2, PSA 101.24, QED 0.43
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1N(C)C
InChIKey: FIMMDLPUNMWGHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccc(N(C)C)cc1
InChIKey: SVTGAZVYUYABJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): C#CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: USGIXLVWPIMIQU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 464.52, ALogP 3.16, HBA 7, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1
InChIKey: KHPUGLUCKUBSEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.52, ALogP 3.93, HBA 6, HBD 2, PSA 92.01, QED 0.44
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1
InChIKey: FHGGWNLFAYDIHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 452.55, ALogP 4.32, HBA 6, HBD 2, PSA 92.01, QED 0.4
Compound (SMILES): COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3OC)oc2c1
InChIKey: VLOMEILIKQSBAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.55, ALogP 3.94, HBA 7, HBD 2, PSA 101.24, QED 0.39
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIKey: RRIXRLDWKRILNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.58, ALogP 4.33, HBA 7, HBD 2, PSA 101.24, QED 0.35
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: ARQJXEGCVKZBCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.47, ALogP 2.85, HBA 7, HBD 3, PSA 112.24, QED 0.45
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: KFBLALYDQOJQRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.5, ALogP 3.24, HBA 7, HBD 3, PSA 112.24, QED 0.41
Compound (SMILES): CCN(CCCCCCNC(=O)c1cc(=O)c2c(O)cc(O)cc2o1)Cc1ccccc1OC
InChIKey: WRIYQQARUZJNOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 468.55, ALogP 4.03, HBA 7, HBD 3, PSA 112.24, QED 0.34
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1OC
InChIKey: QVUJYBUVZJSRRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.57, ALogP 3.61, HBA 7, HBD 2, PSA 95.25, QED 0.42
Compound (SMILES): CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(N(C)C)cc2o1)Cc1ccccc1N(C)C
InChIKey: URZKZHTZBDKVTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 480.61, ALogP 3.66, HBA 7, HBD 2, PSA 89.26, QED 0.4
Compound (SMILES): CN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1
InChIKey: MGVJWIGUSQXNFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 366.42, ALogP 2.75, HBA 5, HBD 2, PSA 82.78, QED 0.63
Compound (SMILES): COc1ccccc1CN(C)CCCNC(=O)c1cc(=O)c2c(O)cccc2o1
InChIKey: NXIHKDFOKCEMTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 396.44, ALogP 2.76, HBA 6, HBD 2, PSA 92.01, QED 0.57
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)c1cc(=O)c2c(O)cccc2o1
InChIKey: QZWTZXRINCJRCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): CCN(CCCNC(=O)c1cc(=O)c2c(O)cccc2o1)Cc1ccccc1OC
InChIKey: NHZHGQONBCNCHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE from rat cortex homogenate using acetylthiocholine iodide as substrate after 15 mins by Ellman method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 92.01, QED 0.53