lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC(C)C)cc2)cc1
InChIKey: IGDHZMYKHRZIAU-NQIRKQEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.66, ALogP 6.65, HBA 3, HBD 1, PSA 55.56, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIKey: KMOZKLBDEZKDHN-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.63, ALogP 6.26, HBA 3, HBD 1, PSA 55.56, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIKey: RFAXLXUAAUREOI-JQAQQEILSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.6, ALogP 5.87, HBA 3, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RDGVRINGVXYPKI-KYCVNAJHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.67, ALogP 7.66, HBA 3, HBD 1, PSA 55.56, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CJBOMVJKWSPOJY-NEEDMVDMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496.57, ALogP 6.76, HBA 3, HBD 1, PSA 55.56, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(COC)cc2)cc1
InChIKey: QGKHNXMPOACHGP-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.63, ALogP 6.01, HBA 3, HBD 1, PSA 55.56, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(COC(C)(C)C)cc2)cc1
InChIKey: YZHMGDAHOHESDI-UISMFSQSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.71, ALogP 7.18, HBA 3, HBD 1, PSA 55.56, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CO)cc2)cc1
InChIKey: DNGHAXMJFHLUFA-JQAQQEILSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.6, ALogP 5.36, HBA 3, HBD 2, PSA 66.56, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CC(=O)OC)cc2)cc1
InChIKey: BDERACRGFUVSBP-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 484.64, ALogP 5.58, HBA 4, HBD 1, PSA 72.63, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CCC(=O)OC)cc2)cc1
InChIKey: WKTWKTCWMNATNZ-NQIRKQEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.67, ALogP 5.97, HBA 4, HBD 1, PSA 72.63, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIKey: GOHJUGNDVLPAMF-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 484.64, ALogP 6.04, HBA 4, HBD 1, PSA 72.63, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: STGQIPDWQMLDGP-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 483.66, ALogP 5.57, HBA 3, HBD 1, PSA 66.64, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(N)cc2)cc1
InChIKey: VJAVWHJBXLVNPJ-NEEDMVDMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.59, ALogP 5.45, HBA 3, HBD 2, PSA 72.35, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: UJLPADSPYHSTOF-JQAQQEILSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.68, ALogP 5.24, HBA 4, HBD 2, PSA 92.5, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(NC(C)=O)cc2)cc1
InChIKey: HELOCZLLDNAALE-FQRMQUATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 469.63, ALogP 5.82, HBA 3, HBD 2, PSA 75.43, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: AXZWPZCQFBXRDT-NQIRKQEASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.67, ALogP 5.93, HBA 3, HBD 1, PSA 49.57, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CNC)cc2)cc1
InChIKey: BLWYNZKFLRWKQF-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.65, ALogP 5.58, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(CN)cc2)cc1
InChIKey: VUYLVRVUSLCLFN-JQAQQEILSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.62, ALogP 5.32, HBA 3, HBD 2, PSA 72.35, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@H]1C[C@@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIKey: DRGVJVOOFKKBQN-GIIILEAUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.62, ALogP 5.41, HBA 4, HBD 1, PSA 68.45, QED 0.44
Compound (SMILES): Cc1c(Cc2cccc(NS(=O)(=O)CCCCl)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: IOOTXOAXYDZYPN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.98, ALogP 4.12, HBA 6, HBD 1, PSA 105.92, QED 0.37
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCCl)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: UCRBIIVHVWIEBQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.01, ALogP 4.15, HBA 6, HBD 0, PSA 97.13, QED 0.34
Compound (SMILES): Cc1c(Cc2cccc(N3CCCS3(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: WPYMJZJDTLFUJI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.52, ALogP 3.29, HBA 6, HBD 0, PSA 97.13, QED 0.56
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: KYJAPJCTKKWSCJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): CNc1ccc(C(=O)NC(CCCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIKey: JFZKHTQYVYNUBG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40) (unknown origin) aggregation
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.5, ALogP 3.4, HBA 5, HBD 4, PSA 116.76, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPZOPIJZBRPMTK-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time resolved fluorescence-based competition binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 620.71, ALogP 1.06, HBA 6, HBD 7, PSA 212.58, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc(CN(Cc2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)nn2)Cc2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)nn2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PHNKUJZXLMMFMN-IBVDDURISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time resolved fluorescence-based competition binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2116.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCn1cc(COc2cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCc3cn(CCCCCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WOVMUHOZWIDIQS-RRPKGZBMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time resolved fluorescence-based competition binding assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2393.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COCCOCCOCCOCCOCCCCc1cn(CCCCCCOc2cc(OCCCCCCn3cc(CCCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)cc(OCCCCCCn3cc(CCCCOCCOCCOCCOCCOCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)nn3)c2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SXDGWTLVDAZGDJ-QTMGFDEOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of Eu-DTPA-PEGO-CCK4 from human cholecystokinin 2 receptor overexpressed in HEK-293 cells co-expressing human MC4R after 1 hr by time resolved fluorescence-based competition binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 3180.78
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)C)C(C)C)ccc1OC
InChIKey: ZRRNBMWZMUPSPQ-VQTJNVASSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 421.58, ALogP 2.55, HBA 6, HBD 2, PSA 72.06, QED 0.51
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC2CCC2)C(C)C)ccc1OC
InChIKey: ZAFIBOYSLAJJSG-PZJWPPBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.59, ALogP 2.69, HBA 6, HBD 2, PSA 72.06, QED 0.49
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC2CCCCC2)C(C)C)ccc1OC
InChIKey: OXKKFCARBJOCEN-JTHBVZDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 461.65, ALogP 3.47, HBA 6, HBD 2, PSA 72.06, QED 0.46
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCC2CCCC2)C(C)C)ccc1OC
InChIKey: NXHIYVQFVXPYEZ-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 461.65, ALogP 3.33, HBA 6, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WFYNQDLPGCLAMW-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.63, ALogP 3.34, HBA 6, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: TUVMQXITBXPETH-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.65, ALogP 3.68, HBA 6, HBD 1, PSA 63.27, QED 0.44
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)c2ccccc2)C(C)C)ccc1OC
InChIKey: OLCBDZOSTAUIBI-DYCCLRLQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 483.65, ALogP 3.9, HBA 6, HBD 2, PSA 72.06, QED 0.42
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCCc2ccccc2)C(C)C)ccc1OC
InChIKey: XATKUPBDQQVNPD-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.65, ALogP 3.38, HBA 6, HBD 2, PSA 72.06, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3nc[nH]c3c2)C(C)C)ccc1OC
InChIKey: FZJFCJHZKBIQOH-GBXCKJPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.62, ALogP 3.54, HBA 7, HBD 3, PSA 100.74, QED 0.33
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Nc2ccc3c(c2)NCCO3)C(C)C)ccc1OC
InChIKey: MYZPRGQYGKXHEE-XUZZJYLKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.65, ALogP 3.47, HBA 8, HBD 3, PSA 93.32, QED 0.37
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCCCC2)C(C)C)ccc1OC
InChIKey: BPDKPSLWEOXFJX-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.66, ALogP 3.25, HBA 6, HBD 2, PSA 89.13, QED 0.44
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCOCC2)C(C)C)ccc1OC
InChIKey: WMOLSILQHXYKNV-FCHUYYIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491.63, ALogP 2.09, HBA 7, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)c2ccccc2)C(C)C)ccc1OC
InChIKey: LZZVKIOGJNHXEN-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.61, ALogP 2.98, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CC2CCCCC2)C(C)C)ccc1OC
InChIKey: HEGBMSMVMWNRCP-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 503.68, ALogP 3.64, HBA 6, HBD 2, PSA 89.13, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CC2CCOCC2)C(C)C)ccc1OC
InChIKey: PLWCLTNJVOKTLA-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.66, ALogP 2.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: GPRLSDRLVIKSPY-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.64, ALogP 2.91, HBA 6, HBD 2, PSA 89.13, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC
InChIKey: YDPUZUFPFFYPHY-LOSJGSFVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam fluorometric substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 511.66, ALogP 3.3, HBA 6, HBD 2, PSA 89.13, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OC(C)C)C(C)C)ccc1OC
InChIKey: UUJUENWLYDDNIE-VQTJNVASSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 465.59, ALogP 2.68, HBA 7, HBD 2, PSA 98.36, QED 0.46
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)Oc2ccccc2)C(C)C)ccc1OC
InChIKey: SWCFORJQHWZZTK-JTHBVZDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.61, ALogP 3.34, HBA 7, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OC2CCCCC2)C(C)C)ccc1OC
InChIKey: FXZCUBHCWGAJRU-JTHBVZDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.66, ALogP 3.61, HBA 7, HBD 2, PSA 98.36, QED 0.42
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCC2CCCCC2)C(C)C)ccc1OC
InChIKey: HLXHCRZAVCFDIS-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 519.68, ALogP 3.86, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC
InChIKey: ASBKGVWWADMSIU-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)C(=O)OCc2ccccc2)C(C)C)ccc1OC
InChIKey: ZTSNMSATXZPDSU-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.66, ALogP 3.82, HBA 7, HBD 1, PSA 89.57, QED 0.4
Compound (SMILES): CC[C@@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1
InChIKey: ZMRQCBOLJYFEEJ-JIMJEQGWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.69, ALogP 4.43, HBA 7, HBD 2, PSA 98.36, QED 0.34
Compound (SMILES): CC[C@H](OC(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)c1ccccc1
InChIKey: ZMRQCBOLJYFEEJ-NXCFDTQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 541.69, ALogP 4.43, HBA 7, HBD 2, PSA 98.36, QED 0.34
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: UDMZGCMQGGYIFH-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.65, ALogP 3.05, HBA 6, HBD 3, PSA 101.16, QED 0.36
Compound (SMILES): CCN(Cc1ccccc1)C(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: QDEZCBXAHANNFO-IZZNHLLZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.71, ALogP 3.78, HBA 6, HBD 2, PSA 92.37, QED 0.35
Compound (SMILES): CCCS(=O)(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
InChIKey: VMRPUAGNNAZLEM-VQTJNVASSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.65, ALogP 1.88, HBA 7, HBD 2, PSA 106.2, QED 0.39
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCCC2)C(C)C)ccc1OC
InChIKey: SCYMXLYMBODESZ-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.71, ALogP 2.66, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCCCC2)C(C)C)ccc1OC
InChIKey: ZOEHLOWNLSVVMD-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.74, ALogP 3.05, HBA 7, HBD 2, PSA 106.2, QED 0.35
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCOCC2)C(C)C)ccc1OC
InChIKey: BVOJUQIDIWBGQI-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 541.71, ALogP 1.9, HBA 8, HBD 2, PSA 115.43, QED 0.34
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(C)cc2)C(C)C)ccc1OC
InChIKey: RCXREJXZQYBNRM-LADGPHEKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.69, ALogP 2.84, HBA 7, HBD 2, PSA 106.2, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2cccc(OC)c2)C(C)C)ccc1OC
InChIKey: GOYNCJHSKGUSLM-XUZZJYLKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.69, ALogP 2.54, HBA 8, HBD 2, PSA 115.43, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CC(=O)O)Cc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GXJGFPZJFOLIFD-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 569.06, ALogP 6.2, HBA 5, HBD 2, PSA 97.63, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(C)C(c2ccccc2)n2c(s/c(=C/n3cc(Cc4ccc(-c5ccccc5)cc4)c4ccccc43)c2=O)=N1
InChIKey: NXKUOPZURKEGIH-IWBSIUBASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 609.75, ALogP 6.47, HBA 7, HBD 0, PSA 65.59, QED 0.2
Compound (SMILES): Cc1cc(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)c1O
InChIKey: CXVDRKNUCFLGNY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.32, ALogP 5.09, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CC(C)(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O
InChIKey: VKFYBXSTNFNKDZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.74, ALogP 7.07, HBA 6, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUXZRSUDCUOHPK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 908.55, ALogP 9.58, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)CCCCCc3ccccc3)c2)o1
InChIKey: ZGVBPNIFKPDHBC-STKMKYKTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.74, ALogP 7, HBA 8, HBD 2, PSA 113.66, QED 0.09
Compound (SMILES): O=C(O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)sc1CCCCc1ccccc1
InChIKey: KJRCRYVHSPWAIC-JGRMKTMXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 552.73, ALogP 7.84, HBA 7, HBD 2, PSA 87.47, QED 0.14
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N(CC)CC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: VKCVQMODGCVRHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.95, ALogP 5.2, HBA 2, HBD 2, PSA 48.13, QED 0.55
Compound (SMILES): CCCN(CCC)c1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1
InChIKey: SFOOAURLLXPPBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426, ALogP 5.98, HBA 2, HBD 2, PSA 48.13, QED 0.42
Compound (SMILES): CCCCCCNc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1
InChIKey: NWLDZMSVYCXZKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426, ALogP 6.35, HBA 2, HBD 3, PSA 56.92, QED 0.31
Compound (SMILES): CCc1c(C(=O)NCCc2cccc(N(C)C)c2)[nH]c2ccc(Cl)cc12
InChIKey: NDVLYTTXLWSSNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(NC(C)=O)cc2)[nH]c2ccc(Cl)cc12
InChIKey: HYEYYISNOFZJHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.88, ALogP 4.31, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): CCCC(=O)Nc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1
InChIKey: BPRKVZYPOIPJKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.93, ALogP 5.09, HBA 2, HBD 3, PSA 73.99, QED 0.48
Compound (SMILES): CCCCCC(=O)Nc1ccc(CCNC(=O)c2[nH]c3ccc(Cl)cc3c2CC)cc1
InChIKey: RCNJZTHWNBKXOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 5.88, HBA 2, HBD 3, PSA 73.99, QED 0.35
Compound (SMILES): CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: PZQBNUHQWVYTJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 326.83, ALogP 4.36, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(OC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: RTQZKEKUXNWTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 356.85, ALogP 4.36, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(C(C)(C)C)cc2)[nH]c2ccc(Cl)cc12
InChIKey: KTTLGOGMSCBATB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced calcium mobilization incubated for 15 mins prior to CP55940 addition by FLIPR assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.94, ALogP 5.65, HBA 1, HBD 2, PSA 44.89, QED 0.59
Compound (SMILES): Cc1ccccc1N1CCN(CCCCN2CCCC2=O)CC1.Cl
InChIKey: SIJYLSGWXFVBCP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 315.46, ALogP 2.52, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GWZKQAZNJFCKIR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha-1A adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 329.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.54, ALogP 4.07, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(c2ccccc2O)CC1
InChIKey: NNUSMILRKBXCPT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 165.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 317.43, ALogP 1.92, HBA 4, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(c2ccc(F)cc2F)CC1
InChIKey: BYFPUJBOVOWOEM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.41, ALogP 2.49, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: RFFLBWRKQXJYFL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha-1A adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 138.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 335.88, ALogP 2.86, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QTKHTYAETVTSLH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 288.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.56, ALogP 3.8, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Fc1ccccc1Nc1ncnc2sc3c(c12)CCCCC3
InChIKey: ZKWBGELFHUCGHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 313.4, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIKey: KJIOAJURTOBZDU-OXQILEDISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.57, ALogP 1.71, HBA 8, HBD 3, PSA 130.36, QED 0.41
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: PSGAPHBVGGCVMS-RDUJSUARSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 552.66, ALogP 3.39, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC
InChIKey: WXDWVELLVNXGSM-MIDVLLHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.64, ALogP 2.22, HBA 9, HBD 3, PSA 147.43, QED 0.34
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: LSIXYKVIRINGAR-ZEYVMIHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.56, ALogP 2.41, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: DEJYWSYLQZVYOP-IKUTXWSVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 1.28, HBA 9, HBD 3, PSA 147.43, QED 0.47
Compound (SMILES): Cn1ccc2c3n(c(=O)c(=O)cc1-3)c1ccccc21
InChIKey: YIFMSNBQADOPBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.26, ALogP 1.69, HBA 4, HBD 0, PSA 43.48, QED 0.45
Compound (SMILES): Cc1c2n(C)ccc3c-2n(c(=O)c1=O)c1ccccc31
InChIKey: CYDPSOQPJJGMPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 24720 nM (pChEMBL 4.610000133514404)
Descriptors: MW 264.28, ALogP 2, HBA 4, HBD 0, PSA 43.48, QED 0.46
Compound (SMILES): CCc1c2n(C)ccc3c-2n(c(=O)c1=O)c1ccccc31
InChIKey: JJVNLGKHMSUZFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 27830 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 2.26, HBA 4, HBD 0, PSA 43.48, QED 0.5
Compound (SMILES): COc1ccc2c3ccn(C)c4cc(=O)c(=O)n(c3-4)c2c1
InChIKey: OXLYRYAVJWCSDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 19180 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.28, ALogP 1.7, HBA 5, HBD 0, PSA 52.71, QED 0.5
Compound (SMILES): CC(=O)Oc1cc2nccc3c4ccccc4n(c1=O)c23
InChIKey: LVHWJSCKGCODAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 28890 nM (pChEMBL 4.539999961853027)
Descriptors: MW 278.27, ALogP 2.36, HBA 5, HBD 0, PSA 60.67, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c5c(ccc4oc23)OC(C(C)(C)O)C5)O1
InChIKey: IPZLYHHWMKIEGP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.42, ALogP 3.91, HBA 6, HBD 2, PSA 89.13, QED 0.61
Compound (SMILES): CC(C)=CCc1c(O)ccc2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C=C4
InChIKey: WAFMSVUQOALWDN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.42, ALogP 5.05, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2cccc(O)c2C)cc1
InChIKey: KPFOURKHTDGTGX-AFPLUKJUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 696.87, ALogP 2.81, HBA 9, HBD 3, PSA 148.95, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)cc1
InChIKey: JXVLREOFSKUYIO-BHDXBOSCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 654.83, ALogP 3.04, HBA 8, HBD 3, PSA 139.72, QED 0.21
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: RFMYXUUQHBKOTQ-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 696.87, ALogP 2.8, HBA 9, HBD 2, PSA 137.95, QED 0.22
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CC(=O)N(C)C)cc1
InChIKey: JVYKNXQMNSDWSC-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 654.83, ALogP 3.03, HBA 8, HBD 2, PSA 128.72, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N2CCOCC2)c2c(C)cccc2C)cc1
InChIKey: WRBPXWSNRUYQKM-SZAHLOSFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 694.9, ALogP 3.41, HBA 8, HBD 2, PSA 128.72, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(=O)N(C)C)c2c(C)cccc2C)cc1
InChIKey: AYCCAUBKDMHLBK-AJQTZOPKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 652.86, ALogP 3.64, HBA 7, HBD 2, PSA 119.49, QED 0.24
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1
InChIKey: GAJQPWAJGNOMTF-BZKUTMRRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 711.84, ALogP 2.71, HBA 10, HBD 3, PSA 182.86, QED 0.15
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)N(C)C
InChIKey: OLQHEKGKQOYODJ-QCENPCRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 669.8, ALogP 2.94, HBA 9, HBD 3, PSA 173.63, QED 0.15