lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: DMRADHQGBFFENY-HRYLQFITSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3403.76
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: WTPUBOHLRRIQJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 617.08, ALogP 6.53, HBA 9, HBD 1, PSA 103.63, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: JLHQVEAWKZEUAJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 596.66, ALogP 6.26, HBA 9, HBD 1, PSA 103.63, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: MVAYPHGEGDDSJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 631.11, ALogP 6.92, HBA 9, HBD 1, PSA 103.63, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: AWAVDQIGOXNYFQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 645.14, ALogP 7.16, HBA 9, HBD 1, PSA 103.63, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5)nn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: FACHTCSYYAXJQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 611.68, ALogP 5.02, HBA 10, HBD 1, PSA 106.87, QED 0.21
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccccc5Cl)nn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: ICUHVVVPTPNHMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 10.37 nM (pChEMBL 7.980000019073486)
Descriptors: MW 646.12, ALogP 5.68, HBA 10, HBD 1, PSA 106.87, QED 0.18
Compound (SMILES): CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1
InChIKey: AWOPBSAJHCUSAS-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AD5
Assay: Inhibition of ATGL (unknown origin) overexpressed in Escherichia coli XL-1 cells using [9,10-3H(N)]triolein as substrate incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 283.38, ALogP 3.51, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cn1cc(-c2ccc(CN3Cc4ncccc4C3=O)c(F)c2)cn1
InChIKey: LIZQOZALTSDKFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 322.34, ALogP 2.78, HBA 4, HBD 0, PSA 51.02, QED 0.74
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5ccccc5c4=O)c(F)c3)cccc2n1
InChIKey: BSPQQUALYZXPRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1
InChIKey: YEKADQKRALXHSB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): Cn1cc2c(-c3cc(F)c(Cn4c(=O)cnc5ccccc54)c(F)c3)cccc2n1
InChIKey: VGTLDUFMYOCHOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 402.4, ALogP 4.28, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4CCc5ncccc5C4=O)c(F)c3)cccc2n1
InChIKey: IRICKCQWXSQVCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 404.42, ALogP 4.11, HBA 4, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4C=CC5=NCCN5C4=O)c(F)c3)cccc2n1
InChIKey: XXNGCQOLVWGAAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.4, ALogP 3.68, HBA 4, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4CCn5nccc5C4=O)c(F)c3)cccc2n1
InChIKey: IEJGXIXJQXIESF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.37, HBA 5, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(CN4CCn5nccc5C4=O)c(F)c3)ccc2n1
InChIKey: REVGZCBZSKKWOS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.4, ALogP 3.37, HBA 5, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): Cn1cc2cc(-c3cc(F)c(Cn4c(=O)cnc5ncccc54)c(F)c3)ccc2n1
InChIKey: PUPPQIJTGDNLQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=c1c2ccncc2ncn1Cc1c(F)cc(-c2ccc3cnccc3c2)cc1F
InChIKey: OEACBVIYPYOQPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.39, ALogP 4.33, HBA 5, HBD 0, PSA 60.67, QED 0.45
Compound (SMILES): Cn1cnc2ccc(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cc21
InChIKey: LQABNPFZQZTLCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation at rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.39, ALogP 3.67, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: UKGSBPKSNSXMDN-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.4, ALogP 3.26, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(-c3cc(-c4ccccc4)n[nH]3)cc2)CC1
InChIKey: AAIHNWDRLJNYHV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.42, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
InChIKey: PGJUFUGSXPZZIO-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.36, ALogP 2.34, HBA 5, HBD 0, PSA 64.85, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)cn2)cc1
InChIKey: ORBGPQIFBKGVLV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.37, ALogP 2.94, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccc(O)cc3)cn2)cc1
InChIKey: YOCDQSHSKJBCGC-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.37, ALogP 2.65, HBA 5, HBD 1, PSA 72.19, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4F)cn3)cc2)CC1
InChIKey: IYTRPENPLKPJIZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.4, ALogP 2.83, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): COc1cnccc1-c1cnn(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: MLLPZNSEVXTAIR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.44, ALogP 2.69, HBA 6, HBD 0, PSA 46.42, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4)cn3)cc2)CC1
InChIKey: SFCDWDTYGWMEMV-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.41, ALogP 2.69, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1
InChIKey: BLFBSGVUERKSST-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding affinity to MELK (unknown origin) expressed in Escherichia coli by SPR analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.57, ALogP 3.06, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC[C@H]4CC[C@H](N)CC4)cn3)cc2)CC1
InChIKey: BTBNWDPTVMTGIC-AQYVVDRMSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.6, ALogP 3.58, HBA 7, HBD 1, PSA 72.44, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OCc4ccncc4)cn3)cc2)CC1
InChIKey: AGTQLXBDJPXYLW-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.52, ALogP 3.66, HBA 7, HBD 0, PSA 59.31, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC4CCNCC4)cn3)cc2)CC1
InChIKey: CWQGVPGTEARVPR-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.55, ALogP 2.82, HBA 7, HBD 1, PSA 58.45, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(-n3cc(-c4ccncc4OC4CCCCC4)cn3)cc2)CC1
InChIKey: WDDUOQDGYWMZCG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.56, ALogP 4.4, HBA 6, HBD 0, PSA 46.42, QED 0.62
Compound (SMILES): CC(C)COc1cnccc1-c1cnn(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: SYZOJQFDCIIANZ-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.52, ALogP 3.72, HBA 6, HBD 0, PSA 46.42, QED 0.64
Compound (SMILES): c1ccc(-n2cc(-c3ccncc3OCC3CCNCC3)cn2)cc1
InChIKey: VHUAIHRWUYNNHS-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.42, ALogP 3.31, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): Fc1ccccc1-n1cc(-c2ccncc2OCC2CCNCC2)cn1
InChIKey: GZSRUYQFWHDLJI-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.41, ALogP 3.45, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): c1cc(-c2cnn(-c3ccc(N4CCOCC4)cc3)c2)c(OCC2CCNCC2)cn1
InChIKey: UVBIUGIXVITCEG-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 2 mM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.53, ALogP 3.15, HBA 7, HBD 1, PSA 64.44, QED 0.66
Compound (SMILES): Fc1cc(N2CCOCC2)ccc1-n1cc(-c2ccncc2OCC2CCNCC2)cn1
InChIKey: KAPLRSAIGLOIBX-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence of 20 uM ATP measured after 20 mins by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.52, ALogP 3.29, HBA 7, HBD 1, PSA 64.44, QED 0.64
Compound (SMILES): C/C=C(/C=O)[C@@H](C=O)CC(=O)OCCc1ccc(O)cc1
InChIKey: JJJDPXQNHVTHRV-VJWXVMMXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 290.31, ALogP 1.83, HBA 5, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
InChIKey: HBYWSTUEWLEPMS-VBNZEHGJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.38, ALogP 1.77, HBA 7, HBD 1, PSA 99.13, QED 0.58
Compound (SMILES): COc1cc(CCC(=O)OCCc2ccc(O)cc2)cc(OC)c1O
InChIKey: LRNXJYNOBJGHIF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.38, ALogP 2.83, HBA 6, HBD 2, PSA 85.22, QED 0.72
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)OCCc2ccc(O)cc2)cc(Br)c1O
InChIKey: VZDATCNKEYZTDR-RIYZIHGNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.24, ALogP 3.56, HBA 6, HBD 2, PSA 99.78, QED 0.42
Compound (SMILES): COc1cc(/C=C(\S)C(=O)OCCc2ccc(O)cc2)ccc1O
InChIKey: RQHZXSKMAHASSF-BOPFTXTBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.4, ALogP 3.16, HBA 6, HBD 3, PSA 75.99, QED 0.43
Compound (SMILES): COc1cc(/C=C/C=N/CCc2ccc(O)cc2)cc(OC)c1O
InChIKey: WXSQXDKHQYMVHI-NMBSHBQSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.38, ALogP 3.44, HBA 5, HBD 2, PSA 71.28, QED 0.76
Compound (SMILES): COc1cc(/C=C/c2nc(-c3ccc(O)cc3)no2)cc(OC)c1O
InChIKey: SRWDPNXQTYVLJK-FPYGCLRLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.34, ALogP 3.34, HBA 7, HBD 2, PSA 97.84, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(O)c2)cc(OC)c1O
InChIKey: VFRJKIWUQIXOLK-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 360.36, ALogP 2.62, HBA 7, HBD 3, PSA 105.45, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)c(O)c1
InChIKey: WSVHNJHYLLZVOR-XBXARRHUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.31, ALogP 2.6, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(O)c2)ccc1O
InChIKey: BLIAUOIDBJVVHO-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.34, ALogP 2.61, HBA 6, HBD 3, PSA 96.22, QED 0.43
Compound (SMILES): COc1cc(CCOC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: OAPQWNFMFQAOFV-FNORWQNLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.39, ALogP 2.92, HBA 7, HBD 2, PSA 94.45, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(OC)c2)ccc1O
InChIKey: RBRBYFNQTANVLB-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.36, ALogP 2.91, HBA 6, HBD 2, PSA 85.22, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(N)cc2)ccc1O
InChIKey: WVTOBYRUCJPBEE-WEVVVXLNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.35, ALogP 2.78, HBA 5, HBD 2, PSA 81.78, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(N)cc2)cc(OC)c1O
InChIKey: SJQZHYDGQNYRNG-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.38, ALogP 2.79, HBA 6, HBD 2, PSA 91.01, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)ccc1O
InChIKey: BQXSSEMEZZYUSE-YRNVUSSQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)cc(OC)c1O
InChIKey: XEAKCBVFEADIQX-JXMROGBWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.39, ALogP 3.3, HBA 6, HBD 2, PSA 85.22, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2ccc(O)cc2C(C)=O)ccc1O
InChIKey: ZLWHGELXRLHCMC-XBXARRHUSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.32, ALogP 2.93, HBA 6, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2ccc(O)cc2C(C)=O)cc(OC)c1O
InChIKey: LTJLTFZUBAIKDE-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.35, ALogP 2.94, HBA 7, HBD 2, PSA 102.29, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(OC)c(OC)c2)ccc1O
InChIKey: BMIUNMVIHWNVOI-RMKNXTFCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.39, ALogP 3.22, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1cc(/C=C\C(=O)OCCc2ccc(OC)c(OC)c2)ccc1O
InChIKey: BMIUNMVIHWNVOI-TWGQIWQCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.39, ALogP 3.22, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(CCOC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1OC
InChIKey: MNCNATMJPXYRTH-SOFGYWHQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.42, ALogP 3.23, HBA 7, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): COc1ccc(CCOC(=O)/C=C\c2cc(OC)c(O)c(OC)c2)cc1OC
InChIKey: MNCNATMJPXYRTH-VURMDHGXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.42, ALogP 3.23, HBA 7, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(N)c2)cc(OC)c1O
InChIKey: UGUZZQFZQUBDLC-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 359.38, ALogP 2.5, HBA 7, HBD 3, PSA 111.24, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2ccc(O)c(OC)c2)ccc1O
InChIKey: YKUYJFZWORZCOC-JXMROGBWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.39, ALogP 3.3, HBA 6, HBD 2, PSA 85.22, QED 0.43
Compound (SMILES): COc1cc(CCCOC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: ZFIWQJBCJWCWKH-VQHVLOKHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 388.42, ALogP 3.31, HBA 7, HBD 2, PSA 94.45, QED 0.39
Compound (SMILES): COc1cc(/C=C/COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: MMWOJFOZPKBSNX-NNMZAIBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.4, ALogP 3.39, HBA 7, HBD 2, PSA 94.45, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccc(O)cc2)cc(OC)c1O
InChIKey: MXBWKYGCKZTFTL-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.34, ALogP 2.87, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(OC)c2)ccc1N
InChIKey: JWDXLZRCWOPWOJ-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.38, ALogP 2.79, HBA 6, HBD 2, PSA 91.01, QED 0.46
Compound (SMILES): COc1cc(/C=C\C(=O)OCCc2ccc(O)c(OC)c2)ccc1N
InChIKey: JWDXLZRCWOPWOJ-YVMONPNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.38, ALogP 2.79, HBA 6, HBD 2, PSA 91.01, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)ccc1N
InChIKey: XFUIYXWXTQPIHV-YRNVUSSQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.38, ALogP 3.17, HBA 5, HBD 2, PSA 81.78, QED 0.35
Compound (SMILES): COc1cc(/C=C\C(=O)OCCCc2ccc(O)cc2)ccc1N
InChIKey: XFUIYXWXTQPIHV-XFFZJAGNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.38, ALogP 3.17, HBA 5, HBD 2, PSA 81.78, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)c(O)c2)ccc1N
InChIKey: RNRCSBCOTVVEJM-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.35, ALogP 2.49, HBA 6, HBD 3, PSA 102.01, QED 0.33
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1N
InChIKey: BLVRSUYIXGJLDU-WEVVVXLNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 313.35, ALogP 2.78, HBA 5, HBD 2, PSA 81.78, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: GLFHONIJKHQLPL-FNORWQNLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.36, ALogP 2.88, HBA 7, HBD 2, PSA 94.45, QED 0.58
Compound (SMILES): COc1cc(/C=C/COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: PGLIMMMHQDNVRS-YZQQHVNFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.37, ALogP 3.38, HBA 6, HBD 2, PSA 85.22, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DSMBHMMXNCPAFN-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 390.39, ALogP 2.89, HBA 8, HBD 2, PSA 103.68, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: NHHFSKUXDNCGQB-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.42, ALogP 2.93, HBA 8, HBD 2, PSA 103.68, QED 0.49
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cc(OC)c(O)c(OC)c2)ccc1O
InChIKey: VTWKKTHQXAHGRW-FNORWQNLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.39, ALogP 2.92, HBA 7, HBD 2, PSA 94.45, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(N)nc2)cc(OC)c1O
InChIKey: UGNXGUMLQXEJSV-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.37, ALogP 2.19, HBA 7, HBD 2, PSA 103.9, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(N)nc2)ccc1O
InChIKey: YNIOBFABNHUBRM-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.34, ALogP 2.18, HBA 6, HBD 2, PSA 94.67, QED 0.63
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccc(N)nc2)ccc1O
InChIKey: FWDXPWYGXPNANF-QPJJXVBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.31, ALogP 2.13, HBA 6, HBD 2, PSA 94.67, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccc(N)nc2)cc(OC)c1O
InChIKey: JCYGIQXQGICMPS-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.34, ALogP 2.14, HBA 7, HBD 2, PSA 103.9, QED 0.62
Compound (SMILES): O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc1
InChIKey: XBUXXJUEBFDQHD-SFTDATJTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-NHCUHLMSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1cccc([C@@H]2C[C@H]2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: HWOXGSYLOCRIMO-SFTDATJTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 554.86, ALogP 8.73, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cn1
InChIKey: WIPJMZDAHAGGLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 555.85, ALogP 8.12, HBA 5, HBD 1, PSA 85.45, QED 0.24
Compound (SMILES): O=C(O)c1cncc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c1
InChIKey: SBCKIOLJRVQMFK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.85, ALogP 8.12, HBA 5, HBD 1, PSA 85.45, QED 0.24
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1C1CC1c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: OVLGBZJMJCQCMG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.9, ALogP 8.5, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): CC(C)n1nc(C(=O)O)cc1[C@@H]1C[C@H]1c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Cl
InChIKey: OVLGBZJMJCQCMG-RBUKOAKNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.9, ALogP 8.5, HBA 6, HBD 1, PSA 90.38, QED 0.21
Compound (SMILES): Cn1nc(C(=O)O)c2ccc(C3CC3c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)cc21
InChIKey: XVRQMMDRSOAMJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR LBD (187 to 472 residues) (unknown origin) assessed as FXR interaction with b-CPSSHSSLTERHKILHRLLQEGSPS-COOH by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 608.91, ALogP 8.61, HBA 6, HBD 1, PSA 90.38, QED 0.19