lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4c(ccn4C)c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: UFGZUAACSOMAKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.39, ALogP 2.65, HBA 5, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(C3(C(C)C)OC(=O)NC3=O)c(=O)[nH]2)cc1C
InChIKey: LGHLQZNFGUFOSJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 340.38, ALogP 2.78, HBA 4, HBD 2, PSA 88.26, QED 0.9
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4cccc(F)c4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HBIUBRAEDHJWRD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34980
Assay: Antagonist activity at rat EP3 receptor expressed in human U2OS cells co-expressing Gqi5 assessed as inhibition of PGE2-induced response after 24 hrs by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 380.38, ALogP 3.45, HBA 4, HBD 2, PSA 88.26, QED 0.73
Compound (SMILES): COC(=O)CCSC/C=C(\C)CCn1cc(CCc2ccccc2)nn1
InChIKey: KFKRVSZQFHEAKW-GZTJUZNOSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of ICMT in cell free system
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.52, ALogP 3.7, HBA 6, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: AYXKDCNGRBXXLP-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.4, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIKey: RQGAXIDPYFPPMW-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.36, ALogP 4.62, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: FAEHBENUBLUAIB-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.43, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIKey: NWOOORGYRVRDTD-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: PVQYTVXYFKKNTQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: QQLUALUDFDCTAP-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KNVGUGLUCJPLGZ-CGDFKPNQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MCGUJRKODGUNIJ-LRJSQAIZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZJIPAWSHYBXAKX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FBJQDUYQPYABBR-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZZIYYUNIVIIWAU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WVTSAVVWOORODQ-PCCBWWKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 415.58, ALogP 3.45, HBA 5, HBD 3, PSA 83.48, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-NORWIQRMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: RGBWJMXGRPCRTB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 801.75, ALogP 7.63, HBA 7, HBD 1, PSA 112.57, QED 0.13
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: MNQSMBOLASGXHW-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 825.86, ALogP 8.74, HBA 8, HBD 1, PSA 115.81, QED 0.12
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIKey: GEEXMHIHBQKSSJ-XIFFEERXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 704.9, ALogP 6.35, HBA 8, HBD 2, PSA 138.59, QED 0.14
Compound (SMILES): CCCCN(CCCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIKey: SBEMICJJKMLSHR-HKBQPEDESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 740.33, ALogP 7.03, HBA 8, HBD 2, PSA 132.8, QED 0.13
Compound (SMILES): CCCCN(CCCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: WDZKUHCIYKOMBQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 710.3, ALogP 7.67, HBA 7, HBD 1, PSA 112.57, QED 0.14
Compound (SMILES): CCCCN(CCCC)c1ncc(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: YRIBGOHUUKKXHR-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 689.88, ALogP 7.33, HBA 7, HBD 1, PSA 112.57, QED 0.15
Compound (SMILES): CCCN(CCC)c1nccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: NQDFVCRVTDLQIJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 647.8, ALogP 6.24, HBA 7, HBD 1, PSA 112.57, QED 0.19
Compound (SMILES): CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIKey: UQPZKEXXBOMPFF-NDEPHWFRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 745.73, ALogP 6.87, HBA 8, HBD 2, PSA 138.59, QED 0.15
Compound (SMILES): CCCN(CCC)c1ncc(Cl)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIKey: KNOSJNLSDKBBLW-NDEPHWFRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of biotin-labelled Bcl-xL using [FAM]-IWIAQELRRIGDEFNAYY-NH2 as substrate after 60 mins by FRET analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 746.72, ALogP 6.91, HBA 8, HBD 2, PSA 132.8, QED 0.15
Compound (SMILES): O=C(c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1)N(Cc1ccc(F)cc1)Cc1cc(Cl)cc(Cl)c1
InChIKey: KUFRCLRVAYJMCG-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 750.48, ALogP 9.52, HBA 4, HBD 1, PSA 77.92, QED 0.15
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: WEWOEMLWUXOCOM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 747.14, ALogP 7.89, HBA 7, HBD 2, PSA 124.84, QED 0.15
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JYHBVPJICQHVKX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 740.33, ALogP 7.35, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(S(=O)(=O)CC)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: PMFXKJGDENMPRQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 832.44, ALogP 7.14, HBA 9, HBD 1, PSA 155.82, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCCN5CCOCC5)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: BJPSMYMYTMRFJT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 869.48, ALogP 7.06, HBA 10, HBD 1, PSA 143.38, QED 0.11
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(OCCN5CCOCC5)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: SWZJQIIOMSTLFU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 869.48, ALogP 7.06, HBA 10, HBD 1, PSA 143.38, QED 0.11
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(OCc5ccc(C(=O)O)cc5)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: AMNIDGUJFSCICQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 890.46, ALogP 8.62, HBA 9, HBD 2, PSA 168.21, QED 0.1
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(I)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: ZCJXKCAZRTUQTM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(I)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: DKJBPPVETUSFTM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 866.22, ALogP 7.95, HBA 7, HBD 1, PSA 121.68, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: SVYYPMPDVCJABE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 731.32, ALogP 6.16, HBA 8, HBD 2, PSA 133.71, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4C(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: MMGKZUBGJDEIFL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 904.32, ALogP 8.7, HBA 8, HBD 1, PSA 141.99, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4CC)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: QMWOKQCCJRCJHO-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 759.37, ALogP 6.58, HBA 8, HBD 1, PSA 124.92, QED 0.16
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4Cc3ccc(Cl)c(Cl)c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: LSUYYAQQSRUTLE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 890.33, ALogP 9.06, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2C)c(C)c1Cl
InChIKey: WWMZHZBCWSLSAA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 754.35, ALogP 7.91, HBA 7, HBD 1, PSA 121.68, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: XCELGEHXWSGXLN-XIFFEERXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 770.35, ALogP 6.71, HBA 8, HBD 2, PSA 141.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCCOC)c(C)c1Cl
InChIKey: OOVIUEHMYLEWMZ-QNGWXLTQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 842.46, ALogP 7.77, HBA 9, HBD 1, PSA 140.14, QED 0.09
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2COCCN(C)C)c(C)c1Cl
InChIKey: ODXSIKZDKOKTPJ-QNGWXLTQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 841.48, ALogP 7.29, HBA 9, HBD 1, PSA 134.15, QED 0.1
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: RDUZUQBPRJAAOZ-XIFFEERXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 769.37, ALogP 6.67, HBA 8, HBD 2, PSA 147.7, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c(C)c1Cl
InChIKey: JVAZZKKIBXEPQO-LHEWISCISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 852.5, ALogP 6.96, HBA 9, HBD 1, PSA 128.16, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)c(C)c1Cl
InChIKey: FOBQWXYWANGVPV-QNGWXLTQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 839.46, ALogP 7.05, HBA 9, HBD 1, PSA 134.15, QED 0.13
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCCC2)c(C)c1Cl
InChIKey: RVIVVZULGLVTLA-QNGWXLTQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 823.46, ALogP 7.81, HBA 8, HBD 1, PSA 124.92, QED 0.12
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2COc3ccccc3C2)c(C)c1Cl
InChIKey: WPSLGZACEVQDJL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 742.3, ALogP 7.14, HBA 8, HBD 1, PSA 130.91, QED 0.14
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CNc3ccccc3C2)c(C)c1Cl
InChIKey: YHUNTFXMBIHQFS-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL using fluoresceinated 18-mer Bim as substrate after 60 mins by FRET analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 741.31, ALogP 7.17, HBA 8, HBD 2, PSA 133.71, QED 0.14
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at Smo receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.53, ALogP 4.09, HBA 6, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-QGGYJBCKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-BPJDSAOGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21
InChIKey: CRGWWTXQCKYBTB-SHZUVJBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZHVCBZIDBYSYJA-NORWIQRMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZHVCBZIDBYSYJA-SHZUVJBESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.66, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VGPAVXVDUMLUPB-ILKWIWLGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.65, ALogP 4.64, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](C)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VGPAVXVDUMLUPB-WWGZABKCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.65, ALogP 4.64, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MCGUJRKODGUNIJ-CGDFKPNQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KNVGUGLUCJPLGZ-LRJSQAIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.62, ALogP 4.2, HBA 5, HBD 3, PSA 83.48, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CC(F)(F)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: SONMRCAKXOZZEP-KMDXXIMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.61, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-CGDFKPNQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: WRMXZVCISFLWNB-LRJSQAIZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.63, ALogP 3.22, HBA 6, HBD 4, PSA 103.71, QED 0.44
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: BTFSGRXNMSERHF-XULSNMAVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 529.65, ALogP 2.85, HBA 7, HBD 4, PSA 112.94, QED 0.37
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)CF)C[C@]1(C[C@H](O)C1)O2
InChIKey: QDNYUOBQNJAFJZ-KCNRKALRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.62, ALogP 3.17, HBA 6, HBD 4, PSA 103.71, QED 0.41
Compound (SMILES): C=CC[C@H](NC(C)=O)[C@H](O)CN[C@H]1C[C@]2(C[C@H](O)C2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VZTLFHHYQQNUSZ-CCCKFAPSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.58, ALogP 2.42, HBA 6, HBD 4, PSA 103.71, QED 0.47
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CNPLKUGUUWSZIK-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.44, ALogP 5.35, HBA 4, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of 630 uM human serum albumin
Measurement: IC50 < 56 nM (pChEMBL 7.251999855041504)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLSPWFIREKMTOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 539.64, ALogP 2.93, HBA 9, HBD 1, PSA 95.83, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: FRLOOESVQNSHDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 553.67, ALogP 3.24, HBA 9, HBD 1, PSA 95.83, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AYOQBSVJMUNSBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.65, ALogP 3.53, HBA 8, HBD 1, PSA 82.94, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UNDNYCTWQBAYNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: UHANRLPBXKNFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 467.57, ALogP 4.01, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: UEAUYQCUAUXUNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)c1
InChIKey: GVXLYANMNMFHLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 483.57, ALogP 3.71, HBA 7, HBD 1, PSA 79.7, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BIKQADPLOWBGGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SIIRMPMJLBEIDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 478.56, ALogP 3.57, HBA 7, HBD 1, PSA 94.26, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JQJUKNZIDWSPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 492.58, ALogP 3.88, HBA 7, HBD 1, PSA 94.26, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ABNSJBVKFVKZEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NXSHXRYCEDMQMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.54, ALogP 3.84, HBA 6, HBD 1, PSA 70.47, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: AJHJTBVUWBAFQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.57, ALogP 2.81, HBA 7, HBD 1, PSA 79.7, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: QANOYHPJGUQUJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.54, ALogP 3.18, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VDFIDAZBTUTWTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.51, ALogP 2.79, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: IPUCHPPTULKYHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.53, ALogP 3.09, HBA 7, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WXNZQVYLCGNHQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CKXJLNSNPZFRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: WCCAEYPMNBWANP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: MUMXYSVNTGFAHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 > 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NJOPZZLYRDEEQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.51, ALogP 3.29, HBA 7, HBD 1, PSA 83.61, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2)cc1-n1c(C)nc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: POFNONHQILAECE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.53, ALogP 3.6, HBA 7, HBD 1, PSA 83.61, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: NTNFDIJJIGPXPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 453.55, ALogP 3.7, HBA 6, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: BLDPIMMVZOJKJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.56, ALogP 3.15, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)n1
InChIKey: DISFQBLEAJNFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(C)c(-n3cnc4ccc(N5CCN(C)CC5)cc4c3=O)c2)s1
InChIKey: YWEDUCUAPALBPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 > 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.59, ALogP 3.46, HBA 8, HBD 1, PSA 83.36, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: CTXQODCQOSYYDE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 555.66, ALogP 6.07, HBA 6, HBD 3, PSA 97.92, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: QYEHHIQOIAJQAY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at Smo receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 449.46, ALogP 3.93, HBA 6, HBD 3, PSA 114.99, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC(=O)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: ACUYNCLZSUPUPX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 539.59, ALogP 5.9, HBA 6, HBD 3, PSA 114.99, QED 0.26
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
InChIKey: CIWMWTKJZQOXBC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at Smo receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.48, ALogP 3.74, HBA 6, HBD 4, PSA 121.77, QED 0.32
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c2)cc(OC)c1OC
InChIKey: BKTMNLKJWHVZRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in HEK293 cells after 2 hrs by fluorescence microscopy
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.6, ALogP 5.72, HBA 6, HBD 4, PSA 121.77, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YPWGXALFLMAGJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 357.21, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FGNHHQRGJTYKKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant autophosphorylation in human NCI-H1975 cells after 1 hr by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.31, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIKey: FVHRPBPPQDUXSJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time-resolved fluorometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.04, ALogP 5.77, HBA 8, HBD 2, PSA 112.4, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCCCC1
InChIKey: KNUFYYKLIKWKII-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by time-resolved fluorometry
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 585.11, ALogP 6.69, HBA 8, HBD 2, PSA 112.4, QED 0.2
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: LFJIXCYCPAPDRN-ZKMPZPQNSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human PrCP
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 542.07, ALogP 5.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: HTVMFNNDIAJZQI-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.58, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2F)C[C@H]2CC[C@H]1C2
InChIKey: NBGYNAQTXQJTGT-DYYKPRDSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(F)c2)C[C@H]2CC[C@H]1C2
InChIKey: JCFSABGRDVVBOG-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccc(F)cc2)C[C@H]2CC[C@H]1C2
InChIKey: CMXZRDZNCIVRMD-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C)c2)C[C@H]2CC[C@H]1C2
InChIKey: OJCLZGDYNMDHIE-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase-activating protein in human polymorphonuclear cells assessed as inhibition of calcium ionophore-induced LTB4 production in presence of human whole blood
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 477.6, ALogP 7.01, HBA 4, HBD 0, PSA 48.42, QED 0.28