lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(O)nc2ccccc2c1O
InChIKey: LGLPFJDOUVCBNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 233.22, ALogP 1.82, HBA 5, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIKey: GEBWRRDCHNUCGL-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 429.54, ALogP 5.07, HBA 4, HBD 0, PSA 44.34, QED 0.2
Compound (SMILES): CCCc1nc(C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MJXDTCAHHZKLMZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.46, ALogP 3.74, HBA 6, HBD 2, PSA 109.58, QED 0.49
Compound (SMILES): COc1cccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)c1
InChIKey: YURRIZBVTADDTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 581.72, ALogP 5.22, HBA 10, HBD 1, PSA 125.42, QED 0.19
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.O=C(O)/C=C/C(=O)O
InChIKey: JSJLJATXQGZYCY-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CCCCNc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: NVTBPKIUNYSQKF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.29, ALogP 5.46, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)COc1ccc2ccc(=O)oc2c1
InChIKey: MHRDQOSRHFFZBJ-QYXJAZEHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 595.61, ALogP 2.16, HBA 9, HBD 4, PSA 190.34, QED 0.2
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCCCC1
InChIKey: CMENTMLKKMZGPM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 408.45, ALogP 3.1, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(Cc2ccccc2)c(CC(=O)O)n(C)c1C
InChIKey: QLSVUYIUHUBFLZ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.78, ALogP 9, HBA 3, HBD 1, PSA 59.3, QED 0.13
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)CC3)ccc21
InChIKey: LKUHOPIEBQOBPT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.49, ALogP 5.81, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): C/C=C(\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-KPSZGOFPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: FTIYYJYCHWIXRZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 392.43, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): Cc1cc2oc(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)cc2cn1
InChIKey: AACGEOQWBRCPAI-FOGBGCKRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 667.85, ALogP 3.92, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: NIQZVJVTQIZVKW-IPKYOSEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCC(=O)O)c1C
InChIKey: UTFQFPKSTDAPBU-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.63, ALogP 6.48, HBA 4, HBD 2, PSA 96.6, QED 0.19
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCCCC(=O)O)c1C
InChIKey: JDBCJGYEHYQVDB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 491.71, ALogP 7.65, HBA 4, HBD 2, PSA 96.6, QED 0.13
Compound (SMILES): CCCN(CC1CC1)c1cc(C)[nH]c2c(-c3ccc(Cl)cc3Cl)nnc1-2
InChIKey: SIIWIGCLMNGEGJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.33, ALogP 5.82, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCCCC1=NC2(CCN(CC(=O)O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JTMFSHYNCXRJGZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 477.56, ALogP 3.9, HBA 5, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): CCCCC1=NC2(CCC(C)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XVFLOPLAYWVMDD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 432.56, ALogP 5.93, HBA 3, HBD 1, PSA 69.97, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCC)c1C
InChIKey: XTMUEYFKQCKSKQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 503.81, ALogP 9.76, HBA 3, HBD 1, PSA 59.3, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1CCCN1CCOc1ccc(Cc2ccccc2)cc1
InChIKey: YLBNNYBEKLKTFP-FQEVSTJZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.44, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIKey: OPMQSEGAKFBNHJ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.73, ALogP 7.54, HBA 4, HBD 0, PSA 40.46, QED 0.09
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccncc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PHTGQOYLTMJQER-KMCBLFQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CN(CC(=O)O)C(=O)CCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IBNZASFOCZSANB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 643.65, ALogP -0.24, HBA 11, HBD 5, PSA 235.02, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CNCC(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DLIFOYBZSVXZFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 543.58, ALogP -0.34, HBA 10, HBD 5, PSA 189.44, QED 0.16
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(Cc2ccccc2)c1=O
InChIKey: MKXAPFXXDKBXAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 298.35, ALogP 1.73, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN(C)CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: ZQMYUXBUDXDYTQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.57, ALogP 5.41, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C=NC3(CCCC3)C2=O)cc1
InChIKey: UNTVEUKERKKKGW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 3.74, HBA 3, HBD 1, PSA 69.97, QED 0.91
Compound (SMILES): CCCCC1=NC2(CCN(Cc3ccccc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UURQJIXVTBCUTF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.65, ALogP 6.02, HBA 4, HBD 1, PSA 73.21, QED 0.38
Compound (SMILES): CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: YFMXMTCCQRITRO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 393.32, ALogP 4.72, HBA 5, HBD 0, PSA 43.18, QED 0.61
Compound (SMILES): COCCN(C)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: HROVNJRYFDSFMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.29, ALogP 4.33, HBA 5, HBD 0, PSA 43.18, QED 0.66
Compound (SMILES): CCCCN(CCc1ccccn1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: VWEMEIISYUXVEQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.43, ALogP 6.49, HBA 5, HBD 0, PSA 46.84, QED 0.3
Compound (SMILES): CC(C)=C(/C=C/C(C)=C/C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: HRGDLLOOEVWNOE-XVVAVEOZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.52, ALogP 6.42, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C=C(c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: RXVCVOBCGBBMCP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.52, ALogP 6.17, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCC)c1C
InChIKey: MJIFWLZKIYRNFD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.76, ALogP 8.98, HBA 3, HBD 1, PSA 59.3, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccc(C)cc2)c1C
InChIKey: BLEWIBIOUWFJFC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 523.8, ALogP 9.53, HBA 3, HBD 1, PSA 59.3, QED 0.13
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Non-competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-Methylcoumarine as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3cccc(F)c3)cc2)CCOCC1
InChIKey: FWHAUZNOWRAZOA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3F)cc2)CCOCC1
InChIKey: SVDCGRYSXBTBBO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 424.45, ALogP 1.74, HBA 6, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCOCC1
InChIKey: QWBFNTUMBVGNBO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 406.46, ALogP 1.6, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-PQQAQFJWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type A receptor expressed in CHO-K1 cells
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-SWNXQHNESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): COc1ccc(CNc2nnc(Cl)c3ccc([N+](=O)[O-])cc23)cc1Cl
InChIKey: SHCVFTMYELJHHC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 379.2, ALogP 4.47, HBA 6, HBD 1, PSA 90.18, QED 0.52
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: IDMWYSAMRPSJBP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 407.35, ALogP 5.11, HBA 5, HBD 0, PSA 43.18, QED 0.55
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1.O=C(O)/C=C/C(=O)O
InChIKey: LRBFTVIMFIJFQE-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.43, ALogP 5.78, HBA 4, HBD 1, PSA 41.57, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CC)c1C
InChIKey: QAKNCVKZBHISTN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.73, ALogP 8.59, HBA 3, HBD 1, PSA 59.3, QED 0.15
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: OHXNOKHFSUNDSU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.49, ALogP 5.33, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): COC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: PDIDCWZCNBTRIT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 339.44, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=C(OCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IYMOEEOAMDVNPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.44, ALogP 2.39, HBA 8, HBD 1, PSA 123.48, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)C1CN(Cc2c[nH]c3ccccc23)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
InChIKey: ZAFZTRIEIZFEAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 651.85, ALogP 3.95, HBA 6, HBD 5, PSA 120.93, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(Cc2ccccc2)c1C
InChIKey: BVAILFUELONGCJ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 523.8, ALogP 9.61, HBA 3, HBD 1, PSA 59.3, QED 0.12
Compound (SMILES): CC(C)=C(/C=C/C(C)=C/C(=O)O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: KFJQUPNADUACOF-QDNZWQKDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.55, ALogP 6.72, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIKey: BDWGPTBEZIOVCB-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.51, ALogP 4.68, HBA 4, HBD 0, PSA 44.34, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: CDBPTZOOUNAWQA-LSBAASHUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 633.8, ALogP -1.88, HBA 8, HBD 9, PSA 270.14, QED 0.04
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNC(=O)CCC(=O)O)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: DILLUBXISCIMIT-BUNKCQSQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type A receptor expressed in CHO-K1 cells
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1.O=C(O)/C=C/C(=O)O
InChIKey: ZWCAUIUMZVEUGA-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 476.48, ALogP 6.46, HBA 4, HBD 0, PSA 29.54, QED 0.14
Compound (SMILES): CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MFRBWXHTGUQKIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 418.54, ALogP 5.69, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GJBPPMVTBDRYFK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 404.51, ALogP 5.3, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(I)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: UDYBTSZCOVECCP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 668.31, ALogP 4.87, HBA 8, HBD 1, PSA 116.19, QED 0.2
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIKey: UHTQABBTJPMHEQ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 471.62, ALogP 5.98, HBA 4, HBD 0, PSA 40.46, QED 0.15
Compound (SMILES): COc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
InChIKey: NLFJWBFDRSJFQD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.87, ALogP 4.24, HBA 5, HBD 1, PSA 50.52, QED 0.74
Compound (SMILES): CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O
InChIKey: HAFGXEJYVGRDJJ-YWRSBGDESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.52, ALogP 5.13, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Nc1ccc(CNC(=O)CC2c3ccccc3N=C(N3CCCCC3)N2c2ccccc2)cc1
InChIKey: NEMYASVJMUEWED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.59, ALogP 5.01, HBA 5, HBD 2, PSA 73.96, QED 0.53
Compound (SMILES): CC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: FQRYPANAYGMBGT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.45, ALogP 2.87, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCCC1=NC2(CCCCCCCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WOECBIVPSJRGFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 488.67, ALogP 7.64, HBA 3, HBD 1, PSA 69.97, QED 0.44
Compound (SMILES): CCCCC1=NC2(CCCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BCYZATPCMXUCDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 432.56, ALogP 6.08, HBA 3, HBD 1, PSA 69.97, QED 0.58
Compound (SMILES): CCCCC1=NC2(CCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FNLKLBNPUDPIHU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.48, ALogP 4.91, HBA 3, HBD 1, PSA 69.97, QED 0.73
Compound (SMILES): CCCCC1=NC2(CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HZLJBZZTQVIWJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.46, ALogP 4.52, HBA 3, HBD 1, PSA 69.97, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Br)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: RDDZFWZPPNRMEF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 621.31, ALogP 5.03, HBA 8, HBD 1, PSA 116.19, QED 0.26
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOC1
InChIKey: MEDAEECOIUAMSO-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 412.85, ALogP 2.08, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOC1
InChIKey: MEDAEECOIUAMSO-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 412.85, ALogP 2.08, HBA 6, HBD 3, PSA 113.96, QED 0.49
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: PAJSQNJPMJTKTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.88, ALogP 4.27, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): O=C1CNc2ccccc2N1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: HRTSHEXHTVTUIT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.88, ALogP 3.49, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: PXLNCBTUYNESDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 280.12, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CCCCC2)[nH]n1)c1ccc(Br)cc1
InChIKey: UCKVPBMWWJALAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.24, ALogP 4.47, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(F)cc1
InChIKey: BNBSDZRWCCHBOZ-HZYWKQLSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 661.84, ALogP 5.12, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCCCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SQPLVORXDCZJIZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.61, ALogP 6.93, HBA 3, HBD 1, PSA 69.97, QED 0.27
Compound (SMILES): COC(=O)CC1c2ccccc2N=C(c2ccccc2)N1c1ccccc1
InChIKey: VGFJBDMKRLUSIK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 356.43, ALogP 4.89, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): CCc1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: CLPCOIGXIBZTFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: XISLMRFZWRPSLA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 372.56, ALogP 6.76, HBA 2, HBD 0, PSA 16.13, QED 0.47
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: NUDMNTFRWJIIBW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.55, ALogP 6.76, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 742.07, ALogP 8.03, HBA 8, HBD 3, PSA 102.07, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CC)c1C
InChIKey: RANADZCOZSISPT-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 447.7, ALogP 8.2, HBA 3, HBD 1, PSA 59.3, QED 0.16
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2cccs2)c2ccc(F)cc2)cc1
InChIKey: FUXJAOQVDVQZMM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.6, ALogP 6.34, HBA 4, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCOc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: QMNLHOYOYRYELH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.57, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIKey: RERSMMYCDYQRBQ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 485.65, ALogP 6.37, HBA 4, HBD 0, PSA 40.46, QED 0.13
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc([N+](=O)[O-])cc1
InChIKey: CQNTZXAVQPAATO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.57, ALogP 5.34, HBA 6, HBD 1, PSA 91.08, QED 0.38
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)c(O)c1
InChIKey: FWSIBDIGLDDXFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct assessed as reduction in R1881-induced secreted PSA level after 72 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCN(Cc1ccc(O)cc1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: MFLWOYMTANKNFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 455.39, ALogP 6.37, HBA 5, HBD 1, PSA 54.18, QED 0.37
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: FMLFBXODRLNBHF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.54, ALogP 5.23, HBA 4, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: YLBFOSKJJOYRAY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 360.55, ALogP 6.76, HBA 2, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCN1
InChIKey: AGJSOIWNUGEPCF-FQEVSTJZSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.58, ALogP 5.34, HBA 2, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1.[I-]
InChIKey: CBNBXUGWVKGFPW-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 513.7, ALogP 7.15, HBA 4, HBD 0, PSA 40.46, QED 0.1
Compound (SMILES): O=C(CCN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2)Nc1ccccc1
InChIKey: QSKOAZIYPXFMEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 509.48, ALogP 7.12, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCC)c1C
InChIKey: AKTRWVLOHPLXBA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibition of cPLA2 measuring Calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets with HPLC/UV detection.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.81, ALogP 9.76, HBA 3, HBD 1, PSA 59.3, QED 0.11
Compound (SMILES): O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1
InChIKey: YZIGEYGKVJNXSU-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 396.4, ALogP 1.56, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1
InChIKey: YDXKLVLFROFBFN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.57, ALogP 4.79, HBA 6, HBD 0, PSA 76.27, QED 0.53
Compound (SMILES): CCCSC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GKVFDSTWCKBSBV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.51, ALogP 6.63, HBA 3, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DEHOTNIOLAUDNF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UDYVQHLPMVKSOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 369.89, ALogP 6.43, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)C1
InChIKey: GAYVHWSATJYQJN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of leukotriene A4 hydrolase in human recombinant assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.42, ALogP 2.46, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: YKRRJVQZMFXJPK-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.64, ALogP 5.75, HBA 5, HBD 0, PSA 57.53, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): Cc1nc(O)c2c(ccc3[nH]c(Nc4ccccc4Cl)nc32)c1C
InChIKey: QXGHZKBJIQIETI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.8, ALogP 4.83, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](SCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](SCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LPMHPYHJEHDWEG-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 720.86, ALogP 4.14, HBA 8, HBD 6, PSA 139.12, QED 0.12
Compound (SMILES): C=CCS[C@@H](C(=O)NC1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](SCC=C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KCNUMUHYFUJGAS-ZFQCIKDVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.76, ALogP 1.83, HBA 8, HBD 6, PSA 139.12, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCCN2CCC(c3ccccc3)CC2)NC#N)c1
InChIKey: KERVGYRIIAQCCZ-CCFHIKDMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 584.72, ALogP 5.22, HBA 8, HBD 3, PSA 131.57, QED 0.07
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: XXOLFZCJKCTSFL-ZZXKWVIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 522.4, ALogP 4.45, HBA 7, HBD 2, PSA 99.51, QED 0.44
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SNKBFOKVNBZMBE-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.37, ALogP 4.68, HBA 6, HBD 2, PSA 90.28, QED 0.48
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12
InChIKey: ZSSVHWRQXAVPBV-AQOJYXMDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: The binding affinity against IL-1 beta converting enzyme
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.44, ALogP -0.53, HBA 6, HBD 3, PSA 153.19, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CCOCC1
InChIKey: ZBJPGEDYMPNAIZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5