lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Septin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Exosome RNA helicase MTR4 (SINGLE PROTEIN), Homo sapiens
UniProt: P42285
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: ADP/ATP translocase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05141
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: ADP/ATP translocase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12236
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Structural maintenance of chromosomes protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14683
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Structural maintenance of chromosomes protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95347
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Signal recognition particle receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P08240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 38 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15208
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: STE20-related kinase adapter protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q7RTN6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Succinate--CoA ligase [ADP-forming] subunit beta, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2R7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL54
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S53
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 assessed as inhibition constant by microfluidic mobility shift method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): C[C@@]12CCC(=O)/C(=C\NCCc3ccccc3)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: CLAIHOZXFUTXCQ-SCPXBVHZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.49, ALogP 3.97, HBA 6, HBD 2, PSA 100.54, QED 0.54
Compound (SMILES): CCCCCN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: JDLIURBZJWISGG-RFDVBBEPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.48, ALogP 3.91, HBA 6, HBD 2, PSA 100.54, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/CN/C=C1\C(=O)CC[C@]2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
InChIKey: FNZBUQICLHBVJP-UYYJKTCZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.58, ALogP 5.42, HBA 6, HBD 2, PSA 100.54, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O
InChIKey: SEHZRXZADBHCRG-XUQLPURUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O
InChIKey: NQNQZQODNOQUDR-XUQLPURUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1)C(=O)O
InChIKey: CRYHRDPKUGSTQE-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 614.55, ALogP -0.57, HBA 8, HBD 8, PSA 257.76, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)O
InChIKey: OYMJCIOTJSKMRH-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 614.55, ALogP -0.57, HBA 8, HBD 8, PSA 257.76, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](N=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)OC
InChIKey: XGGOZVAZONWKNW-OUOWLKGYSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse interleukin-2 alpha receptor by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 491.59, ALogP 1.09, HBA 5, HBD 4, PSA 148.9, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O
InChIKey: CSDYMBNCDJILRM-AMQQXSHDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 75400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 660.57, ALogP -0.87, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O)C(=O)O
InChIKey: BFUATPWZPUCASW-CKOFRJKFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 600.52, ALogP -0.96, HBA 8, HBD 8, PSA 257.76, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O)C(=O)O
InChIKey: LYZQAMRPKBQBPO-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614.55, ALogP -0.57, HBA 8, HBD 8, PSA 257.76, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)O
InChIKey: CGHRFRRGSHXTOG-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)O
InChIKey: RAVFBPCQCJJOSK-BEACGEKWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O)C(=O)O
InChIKey: QAVVODJANRWEPT-CKOFRJKFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 600.52, ALogP -0.96, HBA 8, HBD 8, PSA 257.76, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O
InChIKey: NENDUAQWIARAPR-AMQQXSHDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 660.57, ALogP -0.87, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)O
InChIKey: FVRIZHMVXYQXNC-CKOFRJKFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.53, ALogP -1.05, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)O
InChIKey: GVXRZOCXHKCOFQ-CKOFRJKFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 618.53, ALogP -1.05, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC/C=C/CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: BCJNWHNKDSPHBT-BPVSVIAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1557.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC/C=C/CCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: WXCXDQQYIDSPFV-PDFMMDERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1585.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC/C=C/CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: VCUHMXYTGVARHC-CSTUMPCUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1613.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC/C=C\CCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: WXCXDQQYIDSPFV-OZBLJJDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1585.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC/C=C\CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: BCJNWHNKDSPHBT-QVHVNRBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 1557.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: RWOCCPYZWHAODE-FTCBZOLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1615.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: UQZSRXKGTRJJPI-KRVYESSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1587.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: ABXIIBYAOXNHGF-UKANDLAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1559.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCC#CCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: NUJMMPJWMSLEBB-FTCBZOLSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1611.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC#CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: DNBCQLSYQPHHNH-KRVYESSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1583.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCC#CCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: LQYOPZDSTYADBY-UKANDLAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1555.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: VCUHMXYTGVARHC-IFRPNXFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorogenic substrate assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1613.96
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)O)[C@H](C)CC)C(=O)O)cc1
InChIKey: IUCLUOPVCCDUOQ-KTERKQDUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 589.65, ALogP 2.86, HBA 8, HBD 5, PSA 182.05, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)COCCn2cnc3ncnc(N)c32)[C@H]1O
InChIKey: HZMBALOCWYVVPP-ACDAHVMNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against adenosine deaminase
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 602.4, ALogP -1.26, HBA 17, HBD 6, PSA 291.22, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC
InChIKey: VMILQDCBWIWFBM-IGHKQFQGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 2376.81
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)C2C(=O)[C@@H](Cc3c2[nH]c2ccccc32)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCC2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NQMWTCIUWIRFIJ-AUMSCDKOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for binding affinity against human somatostatin receptor subtype 4 (hSSTR4)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 802.97, ALogP 2.93, HBA 8, HBD 7, PSA 212.58, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)C2C(=O)[C@@H](Cc3c2[nH]c2ccccc32)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCC2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NMVYIQDSADIRCD-RWFBHVPDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against Tachykinin receptor 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 839.97, ALogP 4.18, HBA 7, HBD 6, PSA 186.56, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: URKMWXPPVVYINJ-KULKJMPCSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 48-58
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 903.94, ALogP -1.44, HBA 11, HBD 11, PSA 335.83, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: XNLGUKYKJNBXPB-RIBOIOANSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 34-35
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 825.92, ALogP -1.09, HBA 10, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: HVALUDHLIUASRB-SLPUQLALSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 29-30
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 868, ALogP -0.06, HBA 10, HBD 10, PSA 298.53, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: PNEYGOOJYCNMPE-HIVPWIAUSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 9-15
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1071.11
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: ASGLEPUSKMBIHQ-HZEDNWRWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 8-20
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 957, ALogP -3.16, HBA 13, HBD 13, PSA 385.16, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: CCECJWGXUJRVOU-XKLQQUQISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 8-20
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 869.93, ALogP -1.63, HBA 11, HBD 11, PSA 335.83, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: XCBUDJBWOWGLAZ-XKLQQUQISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 32-38
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 868.94, ALogP -2.23, HBA 11, HBD 11, PSA 341.62, QED 0.05