lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: YRVMMHFIJYSVEB-IBGZPJMESA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CCC[C@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: ZBIUWIWTJRDATO-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CCC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: ZBIUWIWTJRDATO-KRWDZBQOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CCCC[C@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: MATNGFJEWXGCGE-HXUWFJFHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 434.5, ALogP 3.22, HBA 7, HBD 1, PSA 99.12, QED 0.48
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: PZIGKIJXPBSOPC-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: ZZTKOUUAXKROMF-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: OWSWQJZAAMXRDV-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: XWMWMZSXZMVLOD-CQSZACIVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: AECRQJJIEFJLKA-CQSZACIVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: OWSWQJZAAMXRDV-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: VKQSKVFPXNALOD-CQSZACIVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: XWMWMZSXZMVLOD-AWEZNQCLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 438.51, ALogP 3.26, HBA 8, HBD 1, PSA 107.08, QED 0.5
Compound (SMILES): CC[C@@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: ZZTKOUUAXKROMF-INIZCTEOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.47, ALogP 2.83, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): CC[C@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: QSFPGQUBXBUGBQ-OAHLLOKOSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 424.48, ALogP 2.87, HBA 8, HBD 1, PSA 107.08, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(Cn3c(=O)n(C(CC(=O)O)C4CC4)c(=O)c4ncccc43)cn(C)c2c1
InChIKey: IRICZPDCTXBZBC-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 446.51, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.49
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: PCJVXTDIDUMIRR-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: GPCRScan assay: inhibition of 5-HT1D
Measurement: Ki = 1130.61 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): CC[C@@H](C(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O
InChIKey: KUZGYFDAONROEN-AWEZNQCLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 424.48, ALogP 2.87, HBA 8, HBD 1, PSA 107.08, QED 0.53
Compound (SMILES): CC[C@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: ULUMWLDVZQGMCT-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 434.5, ALogP 3.14, HBA 7, HBD 1, PSA 99.12, QED 0.5
Compound (SMILES): CCCCC(CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: JNYBGLIQEADLQH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.52, ALogP 3.61, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): CCCCC(CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIKey: GJCJHKPAGMIDSA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.55, ALogP 3.92, HBA 7, HBD 1, PSA 99.12, QED 0.43
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIKey: CJGPOTAFUMLARZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In Vitro Assay: In vitro inhibition assay of Chymase.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.5, ALogP 3.22, HBA 7, HBD 1, PSA 99.12, QED 0.48
Compound (SMILES): CCc1cc2c(=O)n(CCc3ccc(F)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: YCBYCOVSHHUGFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 568.63, ALogP 5.23, HBA 8, HBD 1, PSA 102.89, QED 0.27
Compound (SMILES): O=c1nc(-c2ccccc2-c2ccc(Cn3c(=O)n(CCc4ccc(Cl)cc4)c(=O)c4cc(CC(F)(F)F)sc43)cc2)[nH]o1
InChIKey: HHTLVTUWXVYCIY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 639.06, ALogP 6.28, HBA 8, HBD 1, PSA 102.89, QED 0.21
Compound (SMILES): Cc1ccc(CCn2c(=O)c3cc(CC(F)(F)F)sc3n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2=O)cc1
InChIKey: BBWLIANAFFZYLX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 618.64, ALogP 5.94, HBA 8, HBD 1, PSA 102.89, QED 0.23
Compound (SMILES): O=c1nc(-c2ccccc2-c2ccc(Cn3c(=O)n(CCc4cccc(F)c4)c(=O)c4cc(CC(F)(F)F)sc43)cc2)[nH]o1
InChIKey: SEBOIIRKKXAFQT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 622.6, ALogP 5.77, HBA 8, HBD 1, PSA 102.89, QED 0.22
Compound (SMILES): O=C(Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)c1ccc(F)cc1
InChIKey: JAWVOJKXWQPGBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 594.62, ALogP 5.18, HBA 9, HBD 1, PSA 119.96, QED 0.24
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3F)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: GFFNNVTXYHZMSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 612.64, ALogP 4.88, HBA 10, HBD 1, PSA 129.19, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3C)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: NBMZEJFXQGVFSY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 608.68, ALogP 5.05, HBA 10, HBD 1, PSA 129.19, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: GXQLVOMQUIUSHT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 612.64, ALogP 4.88, HBA 10, HBD 1, PSA 129.19, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3noc(O)n3)cc2)c1=O
InChIKey: PSILYVZZSQVCIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 606.66, ALogP 5.46, HBA 11, HBD 1, PSA 129.45, QED 0.21
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4noc(O)n4)cc3F)c2=O)cc1
InChIKey: UHRONPPFACYWJT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 624.65, ALogP 5.6, HBA 11, HBD 1, PSA 129.45, QED 0.21
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3ccc(-c4ccccc4-c4noc(O)n4)cc3)c2=O)c1
InChIKey: NFMSULBFOWOXHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 606.66, ALogP 5.46, HBA 11, HBD 1, PSA 129.45, QED 0.21
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccccc3OC)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(O)n4)cc3)c2s1
InChIKey: PSAYRRIZNJDJPE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 594.65, ALogP 5.15, HBA 11, HBD 1, PSA 129.45, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(O)n4)cc3C)c2s1
InChIKey: GLUCYKDFIXKQAT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 608.68, ALogP 5.46, HBA 11, HBD 1, PSA 129.45, QED 0.21
Compound (SMILES): CCc1cc2c(=O)n(CCN3CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: WDPSSMZDCIMVDE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 577.64, ALogP 3.32, HBA 10, HBD 1, PSA 115.36, QED 0.3
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(Cl)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: BQQNXENLBUEQAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 599.07, ALogP 5.38, HBA 9, HBD 1, PSA 119.96, QED 0.23
Compound (SMILES): COc1ccccc1C(=O)Cn1c(=O)c2cc(CC(F)(F)F)sc2n(Cc2c(F)cc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c1=O
InChIKey: XVWCFIFSPQTCDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 684.6, ALogP 5.56, HBA 10, HBD 1, PSA 129.19, QED 0.16
Compound (SMILES): COc1cc(F)ccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c1=O
InChIKey: OTQZRLIQTXWOIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 642.64, ALogP 5.33, HBA 10, HBD 1, PSA 129.19, QED 0.21
Compound (SMILES): COc1cc(F)ccc1C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O
InChIKey: JVNKBWAPONONSA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 624.65, ALogP 5.19, HBA 10, HBD 1, PSA 129.19, QED 0.22
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)C(C)(C)C)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: WIVXJSUDXDCGAM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.63, ALogP 4.46, HBA 9, HBD 1, PSA 119.96, QED 0.32
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)C34CC5CC(CC(C5)C3)C4)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: FGLAYHLGVRTPGD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 622.75, ALogP 5.63, HBA 9, HBD 1, PSA 119.96, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)c3cc(C4CC4)sc3n(Cc3c(F)cc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2=O)cc1
InChIKey: SSQWGDMKFPXMNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 642.64, ALogP 5.33, HBA 10, HBD 1, PSA 129.19, QED 0.21
Compound (SMILES): O=C(Cn1c(=O)c2cc(CC(F)(F)F)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)C1CCCCC1
InChIKey: YCEKPHBUXTXDTE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 624.64, ALogP 5.54, HBA 9, HBD 1, PSA 119.96, QED 0.24
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3nc4ccccc4n3C)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: LPOXFSOKZYFXPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 618.68, ALogP 4.62, HBA 11, HBD 1, PSA 137.78, QED 0.25
Compound (SMILES): CCc1cc2c(=O)n(C/C(=N/OC)C(C)(C)C)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: SACNYCFKNQEIEF-TZHWMEPESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 573.68, ALogP 4.89, HBA 10, HBD 1, PSA 124.48, QED 0.21
Compound (SMILES): CC(C)(C)C(O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O
InChIKey: MWTALFMKVVWOCO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 558.66, ALogP 4.57, HBA 9, HBD 2, PSA 123.12, QED 0.3
Compound (SMILES): CCc1cc2c(=O)n(CC3(C)COC3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: XQMZPSMSXVEEFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 530.61, ALogP 3.88, HBA 9, HBD 1, PSA 112.12, QED 0.34
Compound (SMILES): CCc1cc2c(=O)n(CC3(O)CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: BKKFWGXZFDAGEO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 560.63, ALogP 3.39, HBA 10, HBD 2, PSA 132.35, QED 0.31
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)C(C)(C)COC(C)=O)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: CTWNZKNJTKJGMV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 602.67, ALogP 4, HBA 11, HBD 1, PSA 146.26, QED 0.24
Compound (SMILES): CCc1cc2c(=O)n(CC(O)C(C)(C)C)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: RZKLMAYXHYZWLN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.65, ALogP 4.25, HBA 9, HBD 2, PSA 123.12, QED 0.31
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(Cl)s3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: CIYMNWNALSVSHM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 605.1, ALogP 5.44, HBA 10, HBD 1, PSA 119.96, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: ZFLDKJDSQBCUEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 614.66, ALogP 4.73, HBA 10, HBD 2, PSA 132.35, QED 0.24
Compound (SMILES): CCc1cc2c(=O)n(CC(OC(C)=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: COYUOHHAJJKUMT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 656.69, ALogP 5.3, HBA 11, HBD 1, PSA 138.42, QED 0.2
Compound (SMILES): CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1
InChIKey: OSRVHPQXOQQOGX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 417.49, ALogP 3.91, HBA 6, HBD 1, PSA 87.88, QED 0.53
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)c(F)c3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3F)c2s1
InChIKey: QWAMDJNEPSCJPV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.63, ALogP 5.02, HBA 10, HBD 1, PSA 129.19, QED 0.22
Compound (SMILES): CCCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: CJBCXDUFVZNUHD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 626.67, ALogP 5.27, HBA 10, HBD 1, PSA 129.19, QED 0.21
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(OC(C)C)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: SUJFFJOWPIOKDE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 598.66, ALogP 5.76, HBA 9, HBD 1, PSA 112.12, QED 0.24
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc4c(c3)CC(C)(C)O4)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: ISLKWCHWGUQKDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 610.67, ALogP 5.69, HBA 9, HBD 1, PSA 112.12, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)Cn1c(=O)c2cc(C3CC3)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O
InChIKey: PFILJUFPSYOJRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 556.64, ALogP 4.78, HBA 9, HBD 1, PSA 119.96, QED 0.31
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3OC)c2s1
InChIKey: PMVBVHOZGKKRET-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 624.68, ALogP 4.75, HBA 11, HBD 1, PSA 138.42, QED 0.22
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(O)n4)cc3Br)c2s1
InChIKey: DFXBODZLWLUTHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 673.55, ALogP 5.91, HBA 11, HBD 1, PSA 129.45, QED 0.19
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3c(F)cc(-c4ccccc4-c4nc(=O)o[nH]4)cc3F)c2s1
InChIKey: AMDWDZCCHMYHJH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.63, ALogP 5.02, HBA 10, HBD 1, PSA 129.19, QED 0.22
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccc(F)cc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: DXUGMBUGECOZTQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 612.64, ALogP 4.88, HBA 10, HBD 1, PSA 129.19, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4cc(F)ccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: VXCLPEQCTVHDHX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 612.64, ALogP 4.88, HBA 10, HBD 1, PSA 129.19, QED 0.23
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)C3CCCCC3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: IVXUEUCRVKGGFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 570.67, ALogP 5, HBA 9, HBD 1, PSA 119.96, QED 0.28
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: IBVFZXQMHCXGPF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.62, ALogP 4.73, HBA 9, HBD 1, PSA 119.96, QED 0.27
Compound (SMILES): CCO/N=C(/Cn1c(=O)c2cc(CC)sc2n(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c1=O)c1ccc(OC)cc1
InChIKey: QYBGISLPLBTTSB-JTHRFTPNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 637.72, ALogP 5.3, HBA 11, HBD 1, PSA 133.71, QED 0.15
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3cccs3)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: DYQUTHANMIPNLI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.65, ALogP 4.79, HBA 10, HBD 1, PSA 119.96, QED 0.26
Compound (SMILES): CCc1cc2c(=O)n(CC(=O)c3sccc3Br)c(=O)n(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c2s1
InChIKey: PDTCRLQHYFYEIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 649.55, ALogP 5.55, HBA 10, HBD 1, PSA 119.96, QED 0.22
Compound (SMILES): CCc1cc2c(=O)n(CC(C)(C)c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1
InChIKey: PYWFBYQCXCPQLZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding Assay: Binding assay using human AT1.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 578.69, ALogP 5.82, HBA 8, HBD 1, PSA 102.89, QED 0.25
Compound (SMILES): Clc1ccccc1-c1nc2cccc(Cl)n2c1NC1CCCC1
InChIKey: JFXFRWXPDOGEDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Enzyme Inhibition Assay: The assay is based on a sandwich-ELISA protocol employing the ROCHE colorimetric reverse transcriptase kit (cat # 1468120910).
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 346.26, ALogP 5.66, HBA 3, HBD 1, PSA 29.33, QED 0.62
Compound (SMILES): Cc1ccc(Cl)c(-c2nc3ccccn3c2NC2CCCCC2)c1F
InChIKey: NLCNTQDZRAPYAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Enzyme Inhibition Assay: The assay is based on a sandwich-ELISA protocol employing the ROCHE colorimetric reverse transcriptase kit (cat # 1468120910).
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.86, ALogP 5.85, HBA 3, HBD 1, PSA 29.33, QED 0.64
Compound (SMILES): Cc1cccn2c(NC3CCCC3)c(-c3ccccc3Cl)nc12
InChIKey: PURZODYEVSLKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Enzyme Inhibition Assay: The assay is based on a sandwich-ELISA protocol employing the ROCHE colorimetric reverse transcriptase kit (cat # 1468120910).
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.84, ALogP 5.32, HBA 3, HBD 1, PSA 29.33, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: LMSUQMJAMATPBV-DOMZBBRYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.4, ALogP 3.81, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: HTXFDSBQYUYZIF-QFBILLFUSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.42, ALogP 3.64, HBA 3, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): O=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: MFAMMXPGEWSZTR-KBXCAEBGSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.38, ALogP 3.85, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CC(C)CC(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: FIADIBYFRWITEN-XJKSGUPXSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.4, ALogP 3.44, HBA 3, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: VTFOQHWGMPFGSF-SCLBCKFNSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 503.4, ALogP 5, HBA 4, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): O=C1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIKey: DXVHIIDHQSBIDF-HNAYVOBHSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.39, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): O=C(c1ccccc1Cl)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: UTWATDQGGKALAL-SUMWQHHRSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 438.83, ALogP 4.36, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CC(C)c1ccc(C(=O)N2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C2)cc1
InChIKey: UVQXTGZXMGDYMH-GHTZIAJQSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 446.47, ALogP 4.83, HBA 3, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(C)CCS(=O)(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: TWMYWSDGOVHDKS-WMLDXEAASA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.48, ALogP 3.25, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): CC(C)CS(=O)(=O)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: YXAQHOMOMXWBST-XJKSGUPXSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.45, ALogP 2.86, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): O=C1[C@@H]2CN(S(=O)(=O)c3ccccc3Cl)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIKey: IOHFWOZJENTFLA-XJKSGUPXSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.89, ALogP 3.91, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): O=C1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIKey: WPSQOKLLQVOTBZ-SCLBCKFNSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.43, ALogP 3.4, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): O=C1[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2CCN1c1ccc(OC(F)(F)F)cc1
InChIKey: ABDCELHRYJDOPX-QFBILLFUSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 454.47, ALogP 3.4, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1C[C@@H]2CCN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: RPGIAZHLHQUFBN-SCLBCKFNSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 437.39, ALogP 4.24, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C1[C@H]2CN(S(=O)(=O)c3cccnc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: URZPTRWITOLAHH-CJNGLKHVSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 489.9, ALogP 3.35, HBA 5, HBD 0, PSA 79.81, QED 0.6
Compound (SMILES): O=C1[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: QLGSFDRAOBTLSJ-BEFAXECRSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.47, ALogP 3.3, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): O=C1[C@H]2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: OOPXPUHSUWIQHN-PBHICJAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 538.47, ALogP 4.2, HBA 5, HBD 0, PSA 76.15, QED 0.52
Compound (SMILES): Cc1ccc(CC(=O)N2C[C@H]3CCN(c4ccc(OCC(F)(F)F)cc4)C(=O)[C@H]3C2)cc1
InChIKey: BMTUEDGSYHQHFI-NQIIRXRSSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 446.47, ALogP 3.99, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: VUKYNERAKZLTOZ-UZLBHIALSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.43, ALogP 3.82, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): O=C1[C@H]2CN(S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: BWVIKPJQQKIUGB-PBHICJAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 522.47, ALogP 4.32, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: XFKOHUCULTTYHN-XLIONFOSSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 432.44, ALogP 3.68, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: TUTZPAJFLXAIQH-PBHICJAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.45, ALogP 3.88, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C1[C@H]2CN(S(=O)(=O)c3ccccc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: JWCAWYZVCBQCHU-PBHICJAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 488.92, ALogP 3.95, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(F)cc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: SDRNBXQJIXBCGH-QWLMFLSESA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 507.53, ALogP 4.71, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: NYMDZLNOQPHCMN-CJNGLKHVSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.42, ALogP 3.85, HBA 4, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): O=C1[C@H]2CN(CC(O)c3ccc(Cl)cc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: TZYWCWPNWKEQCG-ANEWXZNUSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.35, ALogP 4.95, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): O=C1[C@H]2CN(c3ccccc3O)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIKey: UTIMXNSQVSYIOG-PBHICJAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 406.4, ALogP 3.82, HBA 4, HBD 1, PSA 53.01, QED 0.84
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1
InChIKey: NGLACRZGEXFSMJ-SJKOYZFVSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.37, ALogP 4.61, HBA 4, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCc1ccc(N2C[C@H]3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@H]3C2=O)cc1
InChIKey: BVXPXCFIGDWPIB-DNVCBOLYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.43, ALogP 4.27, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): CCCC1(O)C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: SNVFIFXXEAAXLK-XPFLZZBLSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.35, ALogP 3.49, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C1[C@H]2C[C@](O)(COCC(F)(F)F)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIKey: ZOSXIEYYQRCFQH-XEGUGMAKSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.31, ALogP 3.27, HBA 4, HBD 1, PSA 59, QED 0.75
Compound (SMILES): O=C1[C@H]2C[C@](O)(CNc3ccccc3)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIKey: JQQBOTWLJXCTBZ-DCPHZVHLSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.4, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): O=C1[C@H]2CC(NS(=O)(=O)c3ccccc3Cl)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIKey: ZCLNJVVEHPLNDO-BSBHGOPBSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.89, ALogP 3.96, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): O=C1[C@H]2C[C@](O)(COc3ccccc3)C[C@H]2CN1c1ccc(OC(F)(F)F)cc1
InChIKey: FWMIDUCEURWGLJ-DCPHZVHLSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.39, ALogP 3.77, HBA 4, HBD 1, PSA 59, QED 0.82
Compound (SMILES): CCCOC[C@]1(O)C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: UQTFGVGNOYPZBT-NUTKFTJISA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.37, ALogP 3.12, HBA 4, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CCCCOC[C@]1(O)C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIKey: ICURKDZAOKAZKG-OWQGQXMQSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Enzyme Inhibition Assay: HSL enzyme activity was measured by a colorimetric assay.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.4, ALogP 3.51, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)NC12CN3CN(CN(C3)C1)C2
InChIKey: YRNVLQGGABCTDI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 13586.4 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.39, ALogP 0.18, HBA 4, HBD 2, PSA 50.85, QED 0.76
Compound (SMILES): CCCCCCCCCCCCNC(=O)NC1CCNCC1
InChIKey: DBMXBJAHSAAQLA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 311.51, ALogP 3.96, HBA 2, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
InChIKey: PQAGPSFUMBFYAC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 325.45, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CCCCCCCCCCCCNC(=O)Nc1ccc2[nH]ccc2c1
InChIKey: MEFMJSLQAFETMN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 639.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.52, ALogP 6.21, HBA 1, HBD 3, PSA 56.92, QED 0.39
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1
InChIKey: CZRMANTYCBWHJF-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 257.34, ALogP 3.62, HBA 1, HBD 3, PSA 56.92, QED 0.76
Compound (SMILES): O=C(NCc1ccncc1)Oc1cccc(-c2ccccc2)c1
InChIKey: ASGXTDUARFOBRX-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 11468.1 nM (pChEMBL 4.940000057220459)
Descriptors: MW 304.35, ALogP 4.04, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1c(COC(=O)NCc2ccncc2)cccc1-c1ccccc1
InChIKey: YUVVGZPJWJNXEM-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1329.7 nM (pChEMBL 5.880000114440918)
Descriptors: MW 332.4, ALogP 4.48, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)nc1
InChIKey: AZXWGYDGLRCJSB-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.49, ALogP 3.17, HBA 7, HBD 2, PSA 98.83, QED 0.67
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3cnc(OCC4CCO4)cn3)c2)CCSC(N)=N1
InChIKey: XDPGUCZOTHSVFH-MBABXSBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.5, ALogP 2.56, HBA 8, HBD 2, PSA 111.72, QED 0.75
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3cnc(OCc4ccccc4)cn3)c2)CCSC(N)=N1
InChIKey: VCUZXDSJBFJFFB-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.54, ALogP 3.97, HBA 7, HBD 2, PSA 102.49, QED 0.61
Compound (SMILES): C#CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: ZVKKCCNHUNOGMG-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.49, ALogP 2.8, HBA 7, HBD 2, PSA 102.49, QED 0.58
Compound (SMILES): CC#CCCOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: KGGBPBMEJAIYQE-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.52, ALogP 3.19, HBA 7, HBD 2, PSA 102.49, QED 0.56
Compound (SMILES): C=C(C)COc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIKey: FGZYHGSQWXMZED-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using human BACE-1.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.5, ALogP 3.35, HBA 7, HBD 2, PSA 102.49, QED 0.72
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(OCc4ccc(F)cc4)cn3)c2)CCSC(N)=N1
InChIKey: PMYUGICRSHUJGW-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Beta-Secretase inhibition assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.54, ALogP 4.72, HBA 6, HBD 2, PSA 89.6, QED 0.57