lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cccc(-c2cc(Nc3ccc(CP(=O)(O)O)cc3)ncn2)c1
InChIKey: MNFCFKSJBMLEFA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.32, ALogP 3.15, HBA 5, HBD 4, PSA 121.36, QED 0.41
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: GYMVAYZPQOPYJH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.44, ALogP 5.73, HBA 6, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OCC
InChIKey: GSAVDTFDQZGCCB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)c1ccccc1
InChIKey: AFBSODUBMZBGMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.49, ALogP 6.04, HBA 6, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: UPTQCGHREDOBNJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6432 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.41, ALogP 5.63, HBA 7, HBD 1, PSA 107.25, QED 0.27
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OCC
InChIKey: VNGPVPAVQLKJGA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 8056 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.44, ALogP 6.02, HBA 7, HBD 1, PSA 107.25, QED 0.23
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)c1ccccc1
InChIKey: JTAWGELRNFFWCF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.46, ALogP 5.94, HBA 7, HBD 1, PSA 107.25, QED 0.18
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: SFSDWINHMMLVKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 396.43, ALogP 5.3, HBA 6, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OCC
InChIKey: ROMWISXCKBTPPA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.46, ALogP 5.69, HBA 6, HBD 2, PSA 90.13, QED 0.35
Compound (SMILES): CCOP(=O)(Cc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIKey: HSGUPAGFYAWDAY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1019 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.48, ALogP 5.61, HBA 6, HBD 2, PSA 90.13, QED 0.27
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: HQXFWJDXROHJFM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.44, ALogP 5.73, HBA 6, HBD 1, PSA 73.34, QED 0.45
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1)OCC
InChIKey: LQIQHMBVHUJCSN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: YNSUEMNXVUMMKD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7774 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.41, ALogP 5.63, HBA 7, HBD 1, PSA 107.25, QED 0.27
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1)OCC
InChIKey: JZVPTAZYTCXRSM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.44, ALogP 6.02, HBA 7, HBD 1, PSA 107.25, QED 0.23
Compound (SMILES): CCOP(=O)(CC)Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: DDNQLWZUJVTHRI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7533 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.43, ALogP 5.3, HBA 6, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): CCCP(=O)(Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1)OCC
InChIKey: OQHQQBQSQYDIMD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7474 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.46, ALogP 5.69, HBA 6, HBD 2, PSA 90.13, QED 0.35
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: RGDYNFMUBLZLPH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.47, ALogP 6.04, HBA 6, HBD 1, PSA 73.34, QED 0.42
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C
InChIKey: YDDFGIBZAMJXRH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 7022 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.44, ALogP 5.94, HBA 7, HBD 1, PSA 107.25, QED 0.25
Compound (SMILES): CCOP(=O)(CC)Cc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C
InChIKey: IISOQYAOTJHYJA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.46, ALogP 5.61, HBA 6, HBD 2, PSA 90.13, QED 0.37
Compound (SMILES): CCCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: CQZOWVMFPZAQFL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.42, ALogP 5.08, HBA 5, HBD 2, PSA 84.34, QED 0.52
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: FULJYHFEQCLTOG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 397.42, ALogP 4.86, HBA 6, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: GAYQBHLKAGEUGS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 4.76, HBA 7, HBD 1, PSA 107.25, QED 0.32
Compound (SMILES): CCOP(=O)(CC)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: YSBBCYQVQXQJLZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 9802 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.4, ALogP 4.43, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: VSRDDEIEFMDGOS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.42, ALogP 4.86, HBA 6, HBD 1, PSA 73.34, QED 0.55
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: HHPMNGJSIDSQBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 411.44, ALogP 5.25, HBA 6, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: MNVXWIJLBYLPNE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.46, ALogP 5.16, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: XITIJGLLZSRAHY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 4.76, HBA 7, HBD 1, PSA 107.25, QED 0.32
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: SIQJWDUWLRBXMR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.41, ALogP 5.15, HBA 7, HBD 1, PSA 107.25, QED 0.29
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: OBGHHCYRUBRTRT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.06, HBA 7, HBD 1, PSA 107.25, QED 0.22
Compound (SMILES): CCOP(=O)(CC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: JAOYQONKKWYRTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 4.43, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CCCP(=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: OMJGZAMYZHBSAE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.43, ALogP 4.82, HBA 6, HBD 2, PSA 90.13, QED 0.42
Compound (SMILES): CCOP(=O)(c1ccccc1)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: BEPNQRUVSGZKOU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6501 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.45, ALogP 4.73, HBA 6, HBD 2, PSA 90.13, QED 0.33
Compound (SMILES): CCOP(=O)(OCC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: NXQWKBTULGIQSQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.41, ALogP 4.79, HBA 7, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)c1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: PTJSRCCTIQSMGD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 4.69, HBA 8, HBD 1, PSA 116.48, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1
InChIKey: MMAGFOCFXQXAJC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 413.41, ALogP 4.79, HBA 7, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)cc1
InChIKey: MRUPDESYMWVYKA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 4.69, HBA 8, HBD 1, PSA 116.48, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1
InChIKey: AGLDGUHPJIPKAN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 4.36, HBA 7, HBD 2, PSA 99.36, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(P(=O)(O)O)c2)ncn1
InChIKey: KEJSIFQISWZRTF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.31, ALogP 2.7, HBA 5, HBD 3, PSA 104.57, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(Nc3cccc(P(=O)(O)O)c3)ncn2)c1
InChIKey: ZATQGCMCRXRALQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.28, ALogP 2.6, HBA 6, HBD 3, PSA 138.48, QED 0.35
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc(P(=O)(O)O)cc2)ncn1
InChIKey: QIQFLIODWFABIX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 357.31, ALogP 2.7, HBA 5, HBD 3, PSA 104.57, QED 0.6
Compound (SMILES): Nc1cccc(-c2cc(Nc3ccc(P(=O)(O)O)cc3)ncn2)c1
InChIKey: RDMRWYXFPSVLLR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 342.3, ALogP 2.27, HBA 5, HBD 4, PSA 121.36, QED 0.42
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OCC)ncn2)c1)OCC
InChIKey: SGDFLHLRJKFCHD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 439.5, ALogP 6.51, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CCCOc1ccccc1-c1cc(Nc2cccc(CP(=O)(CCC)OCC)c2)ncn1
InChIKey: PMDRPCHUVAKILA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.52, ALogP 6.9, HBA 6, HBD 1, PSA 73.34, QED 0.3
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OC(C)C)ncn2)c1)OCC
InChIKey: VYQIKCMDFFPYEF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.52, ALogP 6.9, HBA 6, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3Oc3ccccc3)ncn2)c1)OCC
InChIKey: WHWKCUSCYHGQCV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.54, ALogP 7.9, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1)OCC
InChIKey: YYTWRZPWDPTELP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 501.57, ALogP 7.69, HBA 6, HBD 1, PSA 73.34, QED 0.2
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OC)c3)ncn2)c1)OCC
InChIKey: GGYOKBKAFSOLMI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6937 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccc(OC)cc3)ncn2)c1)OCC
InChIKey: PHPONDAEOPOMOY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5414 nM (pChEMBL 5.269999980926514)
Descriptors: MW 425.47, ALogP 6.12, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OC)c3OC)ncn2)c1)OCC
InChIKey: FYZUJJXBUSXQJJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.5, ALogP 6.13, HBA 7, HBD 1, PSA 82.57, QED 0.35
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccc(F)cc3OC)ncn2)c1)OCC
InChIKey: DTXVXBZQJXIHJX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 443.46, ALogP 6.26, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3cccc(OCc4ccccc4)c3)ncn2)c1)OCC
InChIKey: HLTPFCPTMAFNTA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.57, ALogP 7.69, HBA 6, HBD 1, PSA 73.34, QED 0.2
Compound (SMILES): CCCP(=O)(Cc1cccc(Nc2cc(-c3ccccc3CC)ncn2)c1)OCC
InChIKey: VIDNWGHMNFOVGU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.5, ALogP 6.67, HBA 5, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): CCOP(=O)(CC)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: LDLGEHYWPPYLOH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.54, ALogP 7.3, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): CCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: WBVGUWUOTGUKKV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 459.49, ALogP 6.26, HBA 5, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CCCP(=O)(O)Cc1cccc(Nc2cc(-c3ccccc3OCc3ccccc3)ncn2)c1
InChIKey: IIZHHHNHDPJHJK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.51, ALogP 6.65, HBA 5, HBD 2, PSA 84.34, QED 0.25
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCO)CCCC)CC[C@@H]23)C[C@H]1O
InChIKey: YCUJKCRUXHIWHW-VDYYGYAKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.42
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CC)CCO)CC[C@@H]23)C[C@H]1O
InChIKey: MJSNOTROAGEHAK-BCPZAANISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 402.62, ALogP 5.17, HBA 3, HBD 3, PSA 60.69, QED 0.54
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: DOQSQKAGYRKVHH-KSIOFUFLSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 458.73, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CC)CC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: YZQOCTWZVWCKEE-CCXVIJHQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 430.67, ALogP 5.95, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CCCO)CC[C@@H]23)C[C@H]1O
InChIKey: FJEJHNVKWLOQHP-VFTISTBPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CC)CCCO)CC[C@@H]23)C[C@H]1O
InChIKey: UFMQDCNQCUYRNR-XDEVHWLRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.65, ALogP 5.56, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: RSXHMKSDJHHTDU-PJSVQGINSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 472.75, ALogP 7.12, HBA 3, HBD 3, PSA 60.69, QED 0.31
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CC)CCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: BNFMTXDIGGYUDP-RRFVCQSDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.7, ALogP 6.34, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
InChIKey: OILLQCLQUXHGBN-ZVBNMKQKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 486.78, ALogP 7.51, HBA 3, HBD 3, PSA 60.69, QED 0.28
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CC)CC(O)(CC)CC)CC[C@@H]23)C[C@H]1O
InChIKey: OYLJUVWAROMPTG-VFTISTBPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1-alpha,25-dihydroxyvitamin D3 from N-terminal GST-tagged human recombinant VDR LBD expressed in Escherichia coli Rosetta2 (DE3) after 16 hrs
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 458.73, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): Clc1ccc2c(NCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: AQECUSJOTVBGPK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.91, ALogP 4.86, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: WZCJJUQUFAXPLI-AFBSPGJWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 738.41, ALogP 8.37, HBA 9, HBD 2, PSA 115.85, QED 0.12
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: LNHVFSACUBPBGF-HFDNLRPQSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 682.35, ALogP 7.41, HBA 8, HBD 3, PSA 109.78, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: TZWUUSPAQCAXJW-JGOGGBIOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 696.37, ALogP 7.8, HBA 8, HBD 3, PSA 109.78, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: GYRFRFOKLUQHEH-BHYNYORESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 680.33, ALogP 7.62, HBA 8, HBD 2, PSA 106.62, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC(=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MOICQXYIHUWVTB-YWBKZELNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 694.36, ALogP 8.01, HBA 8, HBD 2, PSA 106.62, QED 0.17
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: QWNYFHKHICZDAO-AFBSPGJWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 34510 nM (pChEMBL 4.460000038146973)
Descriptors: MW 738.41, ALogP 8.32, HBA 9, HBD 1, PSA 107.06, QED 0.17
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: NTEOJNIDVAHEEA-KLLJIMMESA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 752.44, ALogP 8.71, HBA 9, HBD 1, PSA 107.06, QED 0.12
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: TWPCLFZLGQXGOJ-IAKKQPNNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 723.4, ALogP 7.55, HBA 8, HBD 3, PSA 118.65, QED 0.15
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: UAGKUOLDGVTDRP-AFBSPGJWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 737.43, ALogP 7.94, HBA 8, HBD 3, PSA 118.65, QED 0.14
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: ZRIWAGNSSSNQQM-JGOGGBIOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 759.45, ALogP 6.97, HBA 9, HBD 3, PSA 135.72, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: GYVDTGCHPBXOPX-XLOJCVSZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 773.48, ALogP 7.36, HBA 9, HBD 3, PSA 135.72, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: RYPBRHIRRGNRHT-GXCGCXEOSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 781.48, ALogP 8.94, HBA 9, HBD 3, PSA 127.88, QED 0.11
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: LYRZAMRQIUBTKI-ZRQSZHMISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 795.51, ALogP 9.33, HBA 9, HBD 3, PSA 127.88, QED 0.1
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: DUFVHTZOKPTJMG-XLOJCVSZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 24970 nM (pChEMBL 4.599999904632568)
Descriptors: MW 773.48, ALogP 7.31, HBA 9, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NS(C)(=O)=O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: JCIQDCHRLZPDDM-CKMIRUCBSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 787.51, ALogP 7.7, HBA 9, HBD 2, PSA 126.93, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCN(C)CCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: TZJVATROCKTELB-ZRQSZHMISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 795.51, ALogP 9.28, HBA 9, HBD 2, PSA 119.09, QED 0.16
Compound (SMILES): COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC
InChIKey: WUYOECAJFJFUFC-CMDGGOBGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5-HT2B receptor (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.44, ALogP 4.52, HBA 5, HBD 1, PSA 61.72, QED 0.52
Compound (SMILES): CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ORQXBDDCEOOMQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.37, ALogP 3.06, HBA 6, HBD 2, PSA 102.6, QED 0.6
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OOKQFYPMRWKVRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 375.44, ALogP 2.6, HBA 7, HBD 2, PSA 105.84, QED 0.53
Compound (SMILES): CCN(CC)CCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: AHFVIIAVAVUYKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 403.49, ALogP 3.38, HBA 7, HBD 2, PSA 105.84, QED 0.46
Compound (SMILES): CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: FCQWHYNQCKOSRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 2, PSA 105.84, QED 0.47
Compound (SMILES): CCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: VXHZPRIZADWWCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.52, ALogP 3.77, HBA 7, HBD 2, PSA 105.84, QED 0.4
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: ILVKLFOUGPBUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.45, ALogP 2.64, HBA 7, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): CCN(CC)CCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: UYOVRFLWHXLTBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 402.51, ALogP 3.42, HBA 7, HBD 3, PSA 108.64, QED 0.41
Compound (SMILES): CN(C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OQMBYFPSIKELDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 388.48, ALogP 3.03, HBA 7, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: OAFRMXFROSZIEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 416.53, ALogP 3.81, HBA 7, HBD 3, PSA 108.64, QED 0.36
Compound (SMILES): CN(C)CCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIKey: GAXARIICIJOJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.48, ALogP 2.66, HBA 7, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(OCCN(C)C)n3)cc12
InChIKey: QSNGSUHUZWEPBE-BQYQJAHWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.46, ALogP 2.82, HBA 6, HBD 1, PSA 74.35, QED 0.48
Compound (SMILES): CN(C)/C=C/C(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12
InChIKey: DUFIMJJOXXCXAS-VQHVLOKHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.48, ALogP 2.86, HBA 6, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(=O)c1c[nH]c2ccc(-c3cncc(NCCN(C)C)n3)cc12
InChIKey: XCFUDZRWDUZQLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.4, ALogP 2.8, HBA 5, HBD 2, PSA 73.91, QED 0.68
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(C(=O)C4CC4)c3c2)n1
InChIKey: XUQANXIOTPWFQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.44, ALogP 3.19, HBA 5, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(C(=O)c4ccccc4)c3c2)n1
InChIKey: DUGDFKUIWONRNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using 5-FAM-labeled BAD peptide as substrate after 90 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.45, ALogP 3.8, HBA 5, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1Br
InChIKey: DGCHIDIMMNNLQT-JSGCOSHPSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.27, ALogP 1.43, HBA 5, HBD 2, PSA 125.52, QED 0.72
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1cccc(Br)c1
InChIKey: LPFLCGZKBREVOP-KBPBESRZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.27, ALogP 1.43, HBA 5, HBD 2, PSA 125.52, QED 0.72
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(Br)cc1
InChIKey: IBPXYGJUPZPJQF-KBPBESRZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.27, ALogP 1.43, HBA 5, HBD 2, PSA 125.52, QED 0.72
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1cccc(-c2ccccc2)c1
InChIKey: OSWOBLGCAZWLLJ-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.47, ALogP 2.34, HBA 5, HBD 2, PSA 125.52, QED 0.71
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIKey: BPNZKIRLMGNLDB-PMACEKPBSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.47, ALogP 2.34, HBA 5, HBD 2, PSA 125.52, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: BSXTYRCXUYFJLY-SFTDATJTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 434.5, ALogP 2.65, HBA 5, HBD 2, PSA 125.52, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: BQDSBDAQTFAHDY-SFTDATJTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.5, ALogP 2.65, HBA 5, HBD 2, PSA 125.52, QED 0.69
Compound (SMILES): CCc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: BGFWJGPPFAUVSP-VXKWHMMOSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.52, ALogP 2.9, HBA 5, HBD 2, PSA 125.52, QED 0.64
Compound (SMILES): CC(C)c1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1
InChIKey: CAAPAMNNEHQCNG-GOTSBHOMSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 462.55, ALogP 3.46, HBA 5, HBD 2, PSA 125.52, QED 0.62
Compound (SMILES): CC(C)c1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: VMZJUPSTWXJRLI-GOTSBHOMSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC fluorogenic substrate
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.55, ALogP 3.46, HBA 5, HBD 2, PSA 125.52, QED 0.62