lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc1OC
InChIKey: OVLLPDKXUQIASU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.07, ALogP 3.75, HBA 6, HBD 0, PSA 82.81, QED 0.5
Compound (SMILES): COc1cc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc(OC)c1OC
InChIKey: OKVKEDXFTKPGEO-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.19, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.55
Compound (SMILES): COc1cc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3Br)cc(OC)c1OC
InChIKey: JITLONKQFVPMAK-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of Escherichia coli peptide deformylase after 1 hr by fluorescence polarization based competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.1, ALogP 3.76, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): COc1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SUFZSMMSKJLENN-HWKANZROSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.83, HBA 5, HBD 1, PSA 81.28, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(Cl)cc2OC)nc[nH]c1=O
InChIKey: RVLIAJQJCKIVFL-FNORWQNLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.76, ALogP 2.8, HBA 6, HBD 1, PSA 90.51, QED 0.64
Compound (SMILES): COc1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: RLEFBPKLKPFZCI-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.29, ALogP 2.17, HBA 5, HBD 1, PSA 81.28, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(OC)c2)nc[nH]c1=O
InChIKey: KHGNJLNSBJVYFR-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.15, HBA 6, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: NLDRNMZETXSGEG-AATRIKPKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.15, ALogP 3.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: RYFCZTSDUASCFB-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.18, ALogP 3.45, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(NC(C)=O)cc2)nc[nH]c1=O
InChIKey: TXMMCYPOGAHHQH-FPYGCLRLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.31, ALogP 2.12, HBA 5, HBD 2, PSA 101.15, QED 0.82
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C(C)=O)c2)nc[nH]c1=O
InChIKey: LDHPMJDFFSTPQH-VOTSOKGWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(O)cc2)nc[nH]c1=O
InChIKey: RPORAAHQTOQTLS-FARCUNLSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 272.26, ALogP 1.87, HBA 5, HBD 2, PSA 92.28, QED 0.83
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C#N)cc2)nc[nH]c1=O
InChIKey: IWGJIEBGQXSUJG-FARCUNLSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): COc1cc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c(C(C)=O)cc1OC
InChIKey: MDESGINMMFGHJL-AATRIKPKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.35, ALogP 2.38, HBA 7, HBD 1, PSA 107.58, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O
InChIKey: BATOBHRXMQHFCJ-BQYQJAHWSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O
InChIKey: LHUAYMALPOSGKX-HWKANZROSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.29, ALogP 2.51, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): COC(=O)c1ccc(OC)cc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SLOXIBORVSHHTG-GQCTYLIASA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2C(C)=O)nc[nH]c1=O
InChIKey: QEAZXLTUYQPBFL-AATRIKPKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.33, ALogP 2.68, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SKIYONJRQKGOFW-CMDGGOBGSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O
InChIKey: VQNHSRFQHIGXEQ-AATRIKPKSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.35, ALogP 2.98, HBA 5, HBD 1, PSA 89.12, QED 0.67
Compound (SMILES): COC(=O)c1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: KSIFOSFTCXFSSU-HWKANZROSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 348.74, ALogP 2.6, HBA 6, HBD 1, PSA 98.35, QED 0.66
Compound (SMILES): CCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: OCTCCMIASLEURU-VAWYXSNFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.43, ALogP 3.9, HBA 6, HBD 1, PSA 98.35, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)cc1
InChIKey: MKRCJRKXDMLVKG-RUDMXATFSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.32, ALogP 2.34, HBA 6, HBD 1, PSA 98.35, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cc(C(F)(F)F)ccc2Cl)nc[nH]c1=O
InChIKey: KNFQKRQPKVNTLJ-DUXPYHPUSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.7, ALogP 3.84, HBA 4, HBD 1, PSA 72.05, QED 0.84
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2CCC(C)=O)c1
InChIKey: BPVCUUVSIMTWRH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 1.87, HBA 6, HBD 1, PSA 98.35, QED 0.82
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C(C)=O)c1
InChIKey: MXKQUYKXXYWZKT-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.37, ALogP 2.02, HBA 7, HBD 1, PSA 113.95, QED 0.82
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
InChIKey: SEHVRKPXIDOTRX-QQDDVHTNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PTP-PEST (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 648.71, ALogP 8.26, HBA 9, HBD 7, PSA 171.82, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: RFJRKBINAXZRHQ-YSPPHNQVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.44, ALogP 2.06, HBA 3, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: LELHZGOHVCQBJP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CC(C)Nc1nc(-c2ccccc2)nc2ccccc12
InChIKey: AJPDOANEIRXSQK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.34, ALogP 4.12, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2C)c1
InChIKey: OUQLVXZDJINDCF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.36, ALogP 2.1, HBA 7, HBD 1, PSA 96.88, QED 0.85
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2C2CC(C)=NN2)c1
InChIKey: BNPMHXSUWQBONJ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 328.33, ALogP 1.76, HBA 7, HBD 2, PSA 105.67, QED 0.83
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccncc2)c1
InChIKey: QKFUPMBPBALCRY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.31, ALogP 2.41, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(N)c2)c1
InChIKey: AYHCFLMUWKHNBB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.34, ALogP 2.6, HBA 6, HBD 2, PSA 107.3, QED 0.56
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(OC)c2)c1
InChIKey: ACTKNTNZKYOKDL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.35, ALogP 3.02, HBA 6, HBD 1, PSA 90.51, QED 0.71
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2ccccc2)c1
InChIKey: FRQVDWUFJNYMHD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.32, ALogP 3.02, HBA 5, HBD 1, PSA 81.28, QED 0.75
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2-c2cccc(C)c2)c1
InChIKey: OJLAVGPKIOUCKP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant IRK using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.35, ALogP 3.32, HBA 5, HBD 1, PSA 81.28, QED 0.74
Compound (SMILES): CCc1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
InChIKey: YXXFOUVUDFUWQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 639.81, ALogP 5.61, HBA 10, HBD 1, PSA 121.28, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5F)c4)n3)cn2)CC1
InChIKey: CIIUGLSRFAGNDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(F)c5)c4)n3)cn2)CC1
InChIKey: WJHUFIVGAPQFKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)n3)cn2)CC1
InChIKey: GMZHHUMQOXMDBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 672.81, ALogP 6.14, HBA 10, HBD 2, PSA 133.31, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n3)cn2)CC1
InChIKey: LHCIBQLPMCBTDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 689.27, ALogP 6.65, HBA 10, HBD 2, PSA 133.31, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cc(F)ccc5F)c4)n3)cn2)CC1
InChIKey: QTOGPRWMBWUBLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 690.8, ALogP 6.28, HBA 10, HBD 2, PSA 133.31, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4)n3)cn2)CC1
InChIKey: HQNPPVKXVPZYRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 690.8, ALogP 6.28, HBA 10, HBD 2, PSA 133.31, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: LFYJXEXEFATBPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 649.75, ALogP 6.44, HBA 10, HBD 2, PSA 122.23, QED 0.19
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: AEUDFMRQSRTMSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2cc(F)cc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: DLBKYRULRFBWPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIKey: KJUCPVIVNLPLEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 667.74, ALogP 6.58, HBA 10, HBD 2, PSA 122.23, QED 0.18
Compound (SMILES): O=C(NC1CCCCC1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: XHLJZYGFINEFMX-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.49, ALogP 2.53, HBA 3, HBD 1, PSA 72.96, QED 0.8
Compound (SMILES): CCCCCCNC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ZXGBXINOLXYNIY-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.51, ALogP 2.78, HBA 3, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: LXLSECQHAMOFFZ-PDYHCXRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.56, ALogP 3.51, HBA 3, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: XRMMCTRJDOBPAE-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: HJDJKEABRRDIIR-YTYFACEESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: IXSRWFOKSJFERU-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: FCPAQYVBGTWYRV-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.88, ALogP 3.52, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: QVWWEXYKGZCQPQ-DVKDBIPTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.45, ALogP 2.45, HBA 5, HBD 1, PSA 91.42, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-JNLGJKASSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): CN(C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1)c1ccccc1-c1ccccc1
InChIKey: TXYLVPGJBHGBKP-MXYRDWRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.57, ALogP 4.41, HBA 3, HBD 0, PSA 64.17, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KUTOHIIOLPBTSW-CSIQULDISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-VZXIVJASSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(CCc3ccccc3)C(=O)C2C1
InChIKey: SJNPBDGOVUXEBV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.53, ALogP 4.08, HBA 3, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1c(O)cccc13
InChIKey: CFTBJOBXKMLPAY-WDBKCZKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-NQSCKRDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CC[C@]23C[C@H]1CC[C@H]2Oc1ccc(O)cc13
InChIKey: XSUYNLVDLMCOCB-VCTAVGKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells coexpressing human recombinant DOR after 2 hrs by liquid scintillation counting
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-ZPMCFJSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](CC[C@@H]1O2)C3
InChIKey: NEVNFUOTQDJGBE-VOQZNFBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1cccc2c1O[C@H]1CC[C@@H]3C[C@]21CCN3CCc1ccccc1
InChIKey: QGADLXMTFNOCAX-PIPMEXSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells coexpressing human recombinant MOR after 2 hrs by liquid scintillation counting
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C(O)[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O
InChIKey: XECPAIJNBXCOBO-MMPJQOAZSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 56740 nM (pChEMBL 4.25)
Descriptors: MW 192.12, ALogP -2.92, HBA 6, HBD 4, PSA 124.29, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: LHQIHZSYSNEJIN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.56, ALogP 5.1, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): Cn1nc(C(=O)NCCc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: AOWRNBGAGSLHKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.69, HBA 6, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC)nc1-2
InChIKey: FRHNISWTMRBFQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.59, ALogP 5.11, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIKey: ONVBPMGFFPXAMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.56, ALogP 6, HBA 7, HBD 2, PSA 93.96, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC)nc1-2
InChIKey: ZWRLLBAFCKACAL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 525.61, ALogP 4.2, HBA 8, HBD 3, PSA 137.05, QED 0.31
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC(F)(F)F)nc1-2
InChIKey: BJCDONGBHGLZHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.58, ALogP 5.09, HBA 8, HBD 3, PSA 137.05, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc1-2
InChIKey: WGZYFFJOGZFXBF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 622.77, ALogP 4.93, HBA 9, HBD 3, PSA 126.3, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC)nc1-2
InChIKey: ATKPMPVOTNGCIB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aur-A assessed as [33P]-gamma-ATP incorporation into substrate by gamma counting
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 596.74, ALogP 4.4, HBA 9, HBD 3, PSA 126.3, QED 0.23
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NCCN(C)C)cc3OC(F)(F)F)nc1-2
InChIKey: MJJRBRKTAAJGIY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 650.71, ALogP 5.29, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC[C@@H]4CN4CCCC4)cc3OC)nc1-2
InChIKey: LTKUHPWNVCRTSA-MUUNZHRXSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 662.84, ALogP 5.81, HBA 9, HBD 2, PSA 117.51, QED 0.22
Compound (SMILES): C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCc3ccccc3)C[C@@H]21
InChIKey: INWIOXGUKUPWQZ-ZBYYUNFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at mu opioid receptor in guinea pig longitudinal muscle myenteric plexus assessed as inhibition of DAMGO-induced contraction after 10 mins
Measurement: Kd = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 384.55, ALogP 3.51, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): C=CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MBEFRCFOWSYZHX-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.94, ALogP 2.03, HBA 7, HBD 4, PSA 108.61, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BTCRKOKVYTVOLU-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.94, ALogP 2, HBA 7, HBD 4, PSA 108.61, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GEKMJNUTSMVHIA-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.97, ALogP 2.39, HBA 7, HBD 4, PSA 108.61, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQHQGECQHKTVOS-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in african green monkey COS7 cells assessed as inhibition of [14C]-methyl-alpha-D-glucopyranoside uptake after 2 hrs by scintillation counting in presence of 25 % human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493, ALogP 2.78, HBA 7, HBD 4, PSA 108.61, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: BGFWRBNIYHWASL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 571.72, ALogP 4.11, HBA 5, HBD 2, PSA 94.22, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: BLDKSPMUUHPOSY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1C(=O)N(CCN2CCOCC2)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: CQZCZDQNWSMZQD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 589.71, ALogP 4.24, HBA 5, HBD 2, PSA 94.22, QED 0.47
Compound (SMILES): CN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C1
InChIKey: PQQHOBXFKJXQAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 372.88, ALogP 3.77, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(c3cccc(-c4ccccc4)c3)C(=O)C2C1
InChIKey: DNJFIUXUEWPGMM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 502.57, ALogP 5.71, HBA 3, HBD 1, PSA 72.96, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC34CCCCC4)C(=O)C2C1
InChIKey: CUSFZHWWFPQQNA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.56, ALogP 4.56, HBA 3, HBD 1, PSA 72.96, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@H](c4ccccc4)C3)C(=O)C2C1
InChIKey: CMIASKPCKUGZOE-WBFAGQMUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3Cc4ccccc4C3)C(=O)C2C1
InChIKey: CARPNJBNMSFCHY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.54, ALogP 4, HBA 3, HBD 1, PSA 72.96, QED 0.59
Compound (SMILES): COC(=O)c1cccc(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c1Cl
InChIKey: PKVWBJMFDJXWFS-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.92, ALogP 3.16, HBA 5, HBD 1, PSA 99.26, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: CMPKSJNPXRACAV-UGNHXKFCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.92, ALogP 3.68, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: WPQHBQYECSLBSP-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.92, ALogP 3.68, HBA 3, HBD 1, PSA 72.96, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PASLDAQRXDKKSI-WBTZKQGOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.53
Compound (SMILES): O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: CEQYKGMKRAILAB-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)cc(OC(F)(F)F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PBPLNIMPZZXVKJ-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.33, ALogP 4.93, HBA 4, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): O=C(Nc1c(Cl)cc(C(F)(F)F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: BTJFGRNOJXCMMX-NAVMLSPISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.33, ALogP 5.05, HBA 3, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c(Cl)c1
InChIKey: NHMANSSYHODKLI-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 537.43, ALogP 3.43, HBA 5, HBD 1, PSA 107.1, QED 0.6
Compound (SMILES): N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c(Cl)c1
InChIKey: IKVPZWMBHFZWES-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.34, ALogP 3.9, HBA 4, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: FPOUQJTYZRLOBK-MVGXFMOLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.93, ALogP 3.56, HBA 4, HBD 1, PSA 96.75, QED 0.7
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: UODDXSUBEHWVAP-DOYJUQJDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.52, ALogP 3.85, HBA 3, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KRLOAMFPRATHRO-XSFKQQOJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.44, ALogP 3.74, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ICFFIIHOVAOSNT-MVGXFMOLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 415.45, ALogP 2.59, HBA 4, HBD 1, PSA 96.75, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: WYEUCFQIAXBUFC-FAZYOCGDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.47, ALogP 2.73, HBA 4, HBD 1, PSA 82.19, QED 0.77
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.Cl
InChIKey: YGLIKELHOXHWBG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 isolated from human CaCo2 cells incubated for 15 mins using Gly-Pro-pNA.Tos substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 2, PSA 100.34, QED 0.66
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: XZZBNNQOCGAOGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin benzoyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.28, ALogP 2.51, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccccc12
InChIKey: JZSOCPVJALRMLO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin benzoyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COC(=O)c1nn(C(=O)c2ccsc2)c2ccccc12
InChIKey: YLKJXHVLRWAFLW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urine urokinase using benzyloxycarbonyl-Gly-Gly-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.31, ALogP 2.57, HBA 6, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: TUVRJMZAVSFWPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin benzoyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.34, ALogP 3.29, HBA 5, HBD 0, PSA 61.19, QED 0.7