lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1CCN(CCC(=O)c2ccc(OCc3ccccc3)cc2)CC1.Cl
InChIKey: HJKHSLOMHDFYGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.5, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: BCQNHMYSGWMFNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.41, ALogP 3.17, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CN(C)CC(CSCCN)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: YEWHJESRFISBIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.53, ALogP 3.32, HBA 5, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: LXMVMOCKDUYIDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.38, ALogP 3.57, HBA 3, HBD 0, PSA 29.54, QED 0.58