lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJRJCIADVPCXMB-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OQELWPYFUNIEIP-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XROUNTCRSNMMAO-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ZVWOHDXJRJMLIS-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: IJCLIKANGQOCLK-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: AFUIMRFSSKKBHP-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: ILGKSKZHUCGGFE-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: XAUUUINGDJNDAE-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.79, ALogP 2.58, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1O
InChIKey: OKMVRVVDHINCBY-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 571.79, ALogP 1.97, HBA 8, HBD 6, PSA 165.04, QED 0.28
Compound (SMILES): Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: VVBLGIYMOTVSBM-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.82, ALogP 2.16, HBA 8, HBD 7, PSA 178.17, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
InChIKey: IFSFMYKCQAKBNP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: MNNUKWAWKUXHAR-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.81, ALogP 2.34, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: KYMYJDIPQZZZAK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.81, ALogP 2.63, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: NGGOJXBEPPGLTQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 584.81, ALogP 1.31, HBA 9, HBD 8, PSA 192.61, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: HHNHNFMVQIXWSQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 568.81, ALogP 1.6, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: QJRITOQZSDZOAP-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 569.8, ALogP 1, HBA 9, HBD 7, PSA 185.27, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: ZCXXOBHMRHIAIP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Cl)c1O
InChIKey: UUMKXTZIYJFUCF-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.8, ALogP 2.28, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Cl)c2O)c1
InChIKey: VTGSSXJFMPXTCV-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 583.83, ALogP 1.18, HBA 9, HBD 8, PSA 198.4, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: NFGCCSJOLREWKI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 629.26, ALogP 1.42, HBA 9, HBD 8, PSA 192.61, QED 0.21
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: KWBPINCWAHJKIC-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 613.26, ALogP 2.45, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WJNGRFDBJHFDKP-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.26, ALogP 2.74, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: WKZORJBTTCKNTJ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 613.26, ALogP 1.71, HBA 8, HBD 7, PSA 172.38, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: SKJCBBFQVYENKE-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.25, ALogP 1.11, HBA 9, HBD 7, PSA 185.27, QED 0.23
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1O
InChIKey: DMVWNLCEWNTMAB-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.25, ALogP 2.39, HBA 8, HBD 7, PSA 172.38, QED 0.23
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Br)cc(Br)c2O)c1
InChIKey: KZZLYROOUGCLNL-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 628.28, ALogP 1.29, HBA 9, HBD 8, PSA 198.4, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: YDQTWKRVLUZLDQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.81, ALogP 2.18, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: IFKFSAHIPPEKLK-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 599.81, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.26
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: HHVOIWMCAIXSEA-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 631.81, ALogP 1.15, HBA 9, HBD 8, PSA 192.61, QED 0.2
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: XKDMJLUJUJKDAI-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 615.81, ALogP 1.44, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: NJYANYJRXWBRFZ-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 616.8, ALogP 0.84, HBA 9, HBD 7, PSA 185.27, QED 0.21
Compound (SMILES): Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1
InChIKey: ANPKMPZUZYQLPH-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 630.83, ALogP 1.03, HBA 9, HBD 8, PSA 198.4, QED 0.16
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(I)c1O
InChIKey: VWUFMKLHUVRYGA-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.8, ALogP 2.13, HBA 8, HBD 7, PSA 172.38, QED 0.22
Compound (SMILES): Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(Cl)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1O
InChIKey: GXRKFNQFQYXRHQ-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 519.94, ALogP 0.85, HBA 9, HBD 8, PSA 192.61, QED 0.25
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: FMEVGRFJSOMYRX-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.52, ALogP 0.51, HBA 9, HBD 8, PSA 192.61, QED 0.26
Compound (SMILES): Cc1cc(C)c(O)c([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(N)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: URDBOWYEVUVRDS-LJQANCHMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.53, ALogP 1.36, HBA 8, HBD 7, PSA 178.17, QED 0.27
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(Br)c1
InChIKey: XVOQGTVDXXETSK-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.25, ALogP 2.69, HBA 7, HBD 6, PSA 152.15, QED 0.27
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1
InChIKey: QCDPTZILQWUNEY-HXUWFJFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 485.52, ALogP 1.78, HBA 7, HBD 6, PSA 152.15, QED 0.33
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Br)c1
InChIKey: NBSGEIIRYGEOKJ-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 570.8, ALogP 2.58, HBA 7, HBD 6, PSA 152.15, QED 0.29
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: AEBLSZJRJOJQBT-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.35, ALogP 2.47, HBA 7, HBD 6, PSA 152.15, QED 0.31
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1)c1cc(Br)cc(I)c1
InChIKey: DVIJUBADZCIIOA-GOSISDBHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of alphaVbeta3 integrin receptor expressed in human 293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 662.25, ALogP 2.53, HBA 7, HBD 6, PSA 152.15, QED 0.24
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: FQLPAFFYSWNCAX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.77, ALogP 3.96, HBA 9, HBD 0, PSA 124.66, QED 0.4
Compound (SMILES): Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: SJOPIYABUQAMST-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 501.62, ALogP 2.81, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): COCCCN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: MTCBWDAIIYFYNS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 483.6, ALogP 1.68, HBA 9, HBD 0, PSA 109.28, QED 0.43
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC2CCNCC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: IELPNZUVFRLQRQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 508.65, ALogP 1.65, HBA 9, HBD 1, PSA 112.08, QED 0.52
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: FQPVEMPAVWJDIH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 545.63, ALogP 2.55, HBA 9, HBD 1, PSA 137.35, QED 0.36
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: GRYJAJAKPOELII-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.68, ALogP 3.03, HBA 10, HBD 0, PSA 117.87, QED 0.28
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: PFIZAOFNTIQTNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 443.34, ALogP 2.83, HBA 8, HBD 3, PSA 101.8, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: JNAXLMLGCBKAHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.9, ALogP 2.61, HBA 8, HBD 3, PSA 101.8, QED 0.56
Compound (SMILES): O=C(Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: IRKYBMOSIOKMFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 470.97, ALogP 3.9, HBA 8, HBD 3, PSA 101.8, QED 0.37
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: VXYUPNCIMSOMFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.92, ALogP 2.54, HBA 9, HBD 4, PSA 122.03, QED 0.4
Compound (SMILES): O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: BSLQOWQMMZAVQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 898.69, ALogP 6.24, HBA 16, HBD 4, PSA 203.6, QED 0.05
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: CWLMDLJQXOAVGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 829.8, ALogP 5.8, HBA 16, HBD 4, PSA 203.6, QED 0.08
Compound (SMILES): O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1)c1ccccc1
InChIKey: DHQGAPUQPLGEAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 953.95, ALogP 8.39, HBA 16, HBD 4, PSA 203.6, QED 0.05
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(=O)O)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GIONWDQPQBWBDK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 889.86, ALogP 5.65, HBA 18, HBD 6, PSA 244.06, QED 0.04
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)CC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: OEAYYCBXEABVGK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 603.79, ALogP 3.98, HBA 8, HBD 0, PSA 115.43, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: XRDQKSAFYWAWJI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 575.74, ALogP 3.35, HBA 8, HBD 0, PSA 115.43, QED 0.38
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MNIRNNIUJSQGGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 482.38, ALogP 3.16, HBA 9, HBD 2, PSA 125.59, QED 0.37
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: GRMBHDGZBLMPSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 447.93, ALogP 2.94, HBA 9, HBD 2, PSA 125.59, QED 0.53
Compound (SMILES): N#CCSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MOFKVWKHBJPHSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510, ALogP 4.23, HBA 9, HBD 2, PSA 125.59, QED 0.34
Compound (SMILES): N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: XXOSKHOFQSTKGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.96, ALogP 2.86, HBA 10, HBD 3, PSA 145.82, QED 0.37
Compound (SMILES): Cn1cncc1CN1CC(N(CC2CCN(C(=O)c3ccccc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: JNXBREYWTYTYFQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.76, ALogP 3.86, HBA 8, HBD 0, PSA 115.43, QED 0.3
Compound (SMILES): COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: BRIVIXLMMUIBJY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 563.68, ALogP 2.79, HBA 9, HBD 0, PSA 124.66, QED 0.43
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: FMRIUIOLOAMIMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 515.4, ALogP 2.81, HBA 10, HBD 2, PSA 128.1, QED 0.25
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: LVXRFLQOPGSERY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 480.96, ALogP 2.59, HBA 10, HBD 2, PSA 128.1, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: OAERLEDUYZOGEV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 577.71, ALogP 3.18, HBA 9, HBD 0, PSA 124.66, QED 0.4
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: AGGOMTQTYXFXQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.03, ALogP 3.88, HBA 10, HBD 2, PSA 128.1, QED 0.24
Compound (SMILES): COC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: PEIFTZAJJRCFLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 510.99, ALogP 2.51, HBA 11, HBD 3, PSA 148.33, QED 0.26
Compound (SMILES): CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
InChIKey: KMDYZZOYCZPGES-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 605.77, ALogP 3.81, HBA 9, HBD 0, PSA 124.66, QED 0.36
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: KEUUTBKQXWXFLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.41, ALogP 1.62, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: QIYYNXDEQKBHEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.96, ALogP 1.4, HBA 10, HBD 4, PSA 156.92, QED 0.16
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DBKUHLGRJZFKQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.03, ALogP 2.7, HBA 10, HBD 4, PSA 156.92, QED 0.11
Compound (SMILES): NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: QYCAOWUXVAQWNK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.99, ALogP 1.33, HBA 11, HBD 5, PSA 177.15, QED 0.11
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: MYEGSPDGKBBLMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 557.45, ALogP 1.8, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: PZWYXIHQJSJBBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 523, ALogP 1.58, HBA 10, HBD 4, PSA 160, QED 0.26
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: OYRGDRUYBZTRNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 585.07, ALogP 2.87, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: NZWSUOOSFJXEEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 553.03, ALogP 1.51, HBA 11, HBD 5, PSA 180.23, QED 0.17
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIKey: HJQYXADEUQKZTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 619.52, ALogP 3.09, HBA 10, HBD 4, PSA 160, QED 0.12
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: IPVQXNIQUBCWRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.07, ALogP 2.87, HBA 10, HBD 4, PSA 160, QED 0.17
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1
InChIKey: OPSMLSVVHFWNNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 647.14, ALogP 4.17, HBA 10, HBD 4, PSA 160, QED 0.13
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: VTYYVCJXEXLKJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 615.1, ALogP 2.8, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: DYJRMFLPJIIEQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 591.89, ALogP 2.02, HBA 10, HBD 4, PSA 160, QED 0.16
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: BHAXWZYPXSKKNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 557.45, ALogP 1.8, HBA 10, HBD 4, PSA 160, QED 0.18
Compound (SMILES): O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: NWPUNMUDGDUHRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 619.52, ALogP 3.09, HBA 10, HBD 4, PSA 160, QED 0.12
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: FMLXCYYFKJXEAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 587.47, ALogP 1.73, HBA 11, HBD 5, PSA 180.23, QED 0.12
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CNNQBAXDFGTALM-KKMKTNMSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 603.52, ALogP 3.78, HBA 10, HBD 3, PSA 143.26, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: SLKSRHOPMDATBX-RPPGKUMJSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.07, ALogP 3.56, HBA 10, HBD 3, PSA 143.26, QED 0.15
Compound (SMILES): O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1
InChIKey: CGBSYSRPJXLGPT-WCMJOSRZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 631.14, ALogP 4.86, HBA 10, HBD 3, PSA 143.26, QED 0.11
Compound (SMILES): O=C(O)CCNc1nc(Cc2nnc(SCC(=O)N/N=C/c3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: LAKIWNNGQWULBU-XODNFHPESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.1, ALogP 3.49, HBA 11, HBD 4, PSA 163.49, QED 0.1
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: HWBRLFXYEXTRMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 571.5, ALogP 2.43, HBA 13, HBD 4, PSA 158.53, QED 0.1
Compound (SMILES): CC(=O)Nc1nc(Cc2nnc(SCc3nnc(S)n3N)n2NC(=O)c2ccc(Cl)cc2)cs1
InChIKey: LAWOCVKXFRMRAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 537.06, ALogP 2.21, HBA 13, HBD 4, PSA 158.53, QED 0.15
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: VTJHHKHGCGCCJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 599.13, ALogP 3.5, HBA 13, HBD 4, PSA 158.53, QED 0.11
Compound (SMILES): Nn1c(S)nnc1CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: AZHUNESGDLNFRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human cdk5/p25 by SPA
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 567.08, ALogP 2.14, HBA 14, HBD 5, PSA 178.76, QED 0.1
Compound (SMILES): CC1CCC2CCCCC2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YXBCRJFFPSUINZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.88, ALogP 4.07, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XQGCZQHDJLXOTG-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 400.93, ALogP 3.5, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIKey: SEAJQOVPCNEQHJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 452.94, ALogP 4.22, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): C[C@@H]1CCC[C@@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)NCCCn2ccnc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RCOHZBMIMMGVAW-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.98, ALogP 3.28, HBA 6, HBD 1, PSA 93.53, QED 0.62
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YYDLJWLXGUNJPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 506.99, ALogP 4, HBA 6, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): O=C(NCCCn1ccnc1)OCC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OHFJICWVVWUTLZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 15420 nM (pChEMBL 4.809999942779541)
Descriptors: MW 440.95, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WROVAGDTPCEDAQ-HYBUGGRVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.16, ALogP 3.9, HBA 6, HBD 0, PSA 73.4, QED 0.54
Compound (SMILES): C[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MFAXLGACINNOJC-DENIHFKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.09, ALogP 4.36, HBA 5, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-RCZVLFRGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CC[C@@H]1CCC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): CN1CCC(N(C)C2CCN(C(=O)OC[C@H]3CCC[C@@H](Cc4ccccc4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: XFFPXCKCDGMNFE-XZWHSSHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 617.26, ALogP 5.12, HBA 6, HBD 0, PSA 73.4, QED 0.41
Compound (SMILES): O=C(OC[C@H]1CCC[C@@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: WKJIFFVPSGZRSA-WUFINQPMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.19, ALogP 5.58, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): CC1CN(C2CCCCC2)CCN1C(=O)OC[C@H]1CCC[C@@H](c2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FMMQURLBVRREQY-SAPFGXBXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid-beta peptid aggregation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.19, ALogP 6.1, HBA 5, HBD 0, PSA 70.16, QED 0.42