lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: MQDZGMUVTAHEBS-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.37, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HKKAPCOJXICOAX-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)CCCC2CCCCC2)cc1NC(=O)c1cccnc1
InChIKey: UJNRBVZSCOAMLG-UHFFFAOYSA-N
Target: Low-density lipoprotein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P01130
Assay: Concentration at which one-half the maximum Low density lipoprotein receptor up-regulation is observed in HepG2 cells
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.49, ALogP 5.58, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): CC(=O)Cn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
InChIKey: HHMRMOJSPJAOSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.3, ALogP 0.66, HBA 5, HBD 2, PSA 100.61, QED 0.86
Compound (SMILES): COc1cccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: ZFCJDZRVAOLEGY-ZTNFWEORSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UUCKKZYJRSSGRF-WFKBQLLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1395.64
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccccc1
InChIKey: VDOIRLNHAAJVAF-AOKUBALNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccc([N+](=O)[O-])cc2)cn1
InChIKey: SPULWNYHMWGKTL-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 = 10 nM (pChEMBL 8)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccncc2)cn1
InChIKey: RAWIZCQQJHNVSV-JZPFNFMMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 644.84, ALogP 4.38, HBA 8, HBD 3, PSA 129.45, QED 0.15
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cn(Cc2ccccc2)cn1
InChIKey: PQNSPFIZCUQADZ-AOKUBALNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 3, PSA 116.56, QED 0.14
Compound (SMILES): CCCOC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PDCKFSAAPNNPMC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.44, ALogP 5.92, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCOC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PJEFWRFWSGVMAK-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.45, ALogP 5.78, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc4ccccc4c3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: FQOUOALOMZURHX-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 592.48, ALogP 5.42, HBA 8, HBD 1, PSA 116.19, QED 0.23
Compound (SMILES): CCCCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: HKQYSALIPIQOEW-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 419.4, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.38
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)C1CCC2CCC(NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: XIRMOFASBSHNNU-HERJZLIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.45, ALogP 0.59, HBA 6, HBD 3, PSA 142.11, QED 0.51
Compound (SMILES): CCOC(C)=O.COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNc2ncccn2)c1
InChIKey: MNBKGVFTCMJHHF-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 > 100 nM (pChEMBL 7)
Descriptors: MW 550.64, ALogP 4.66, HBA 10, HBD 2, PSA 137.45, QED 0.25
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCOc2ncc(C)cn2)c1
InChIKey: AOCAQMJSEXBTFU-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 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 579.68, ALogP 5.32, HBA 10, HBD 1, PSA 134.65, QED 0.22
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(OC)cc3Cl)nn(C)c12
InChIKey: MBZAQMHNUYHHRW-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 414.98, ALogP 6.01, HBA 5, HBD 0, PSA 43.18, QED 0.43
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccncn2)c1
InChIKey: PKGLDMGJFAMNST-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.63, ALogP 4.62, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3)cccc12
InChIKey: JGILCQPWSSYFPW-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.49, ALogP 5.85, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: FQRGCXYNQQKTLK-ARNLJNQMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 649.67, ALogP 2.69, HBA 7, HBD 6, PSA 174.96, QED 0.2
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TNF-alpha converting enzyme(pTACE).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): Nc1ccc(-c2cc(=O)c3cc(N)c(O)cc3o2)cc1
InChIKey: JKXGGRIZDZVVAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of in vitro activity of EGFr enzyme from A431 cells in presence of 5 uM ATP
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 3, PSA 102.48, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(C)cc2)cc1OC
InChIKey: JKISIKCCLGJGJV-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 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 602.47, ALogP 4.28, HBA 10, HBD 1, PSA 134.65, QED 0.25
Compound (SMILES): O=C(CC1c2ccccc2N=C(N2CCCCC2)N1c1ccccc1)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RMQZAKOLGVUVAD-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 611.74, ALogP 6.37, HBA 6, HBD 2, PSA 94.11, QED 0.24
Compound (SMILES): Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 51511 nM (pChEMBL 4.289999961853027)
Descriptors: MW 210.24, ALogP 3.08, HBA 3, HBD 1, PSA 52.05, QED 0.63
Compound (SMILES): OCCOCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: SPARNWYFZQKTHR-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 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 417.5, ALogP 4.08, HBA 4, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: GETNYSZHXJZOLF-RDRKJGRWSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCCC(=O)O)c1C
InChIKey: TXLAYHRRPXBCIZ-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 491.71, ALogP 7.65, HBA 4, HBD 2, PSA 96.6, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCCC(=O)O)c1C
InChIKey: YIOHEHTVUQDBRJ-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.69, ALogP 7.26, HBA 4, HBD 2, PSA 96.6, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCCC(=O)O)c1C
InChIKey: CZWSIYVSJUMUFX-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.66, ALogP 6.87, HBA 4, HBD 2, PSA 96.6, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCC)c1C
InChIKey: JSJZBVLLZODQDM-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.73, ALogP 8.59, HBA 3, HBD 1, PSA 59.3, QED 0.15
Compound (SMILES): CCCSC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KXZQVMAYYXKOIF-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 351.52, ALogP 6.5, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): CCCCCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: ZBIRMMNMDDEGQP-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 = 1 nM (pChEMBL 9)
Descriptors: MW 445.44, ALogP 7.05, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](C(=O)O)C(C)C
InChIKey: ACWBQPMHZXGDFX-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.53, ALogP 4.16, HBA 5, HBD 2, PSA 112.07, QED 0.49
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(N)=O)C(C)C
InChIKey: NTIGBSABUIVQAZ-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.54, ALogP 3.56, HBA 5, HBD 2, PSA 117.86, QED 0.51
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](CO)C(C)C
InChIKey: HPTAADQDGJWIRO-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.55, ALogP 4.07, HBA 5, HBD 2, PSA 95, QED 0.51
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](CC1CCCCC1)C(=O)O
InChIKey: KOQUAMAKIYUHPT-VWLOTQADSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.62, ALogP 5.48, HBA 5, HBD 2, PSA 112.07, QED 0.37
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
InChIKey: AHIVDMYTJFPCST-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 477.56, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(C=O)CC(=O)NS(C)(=O)=O
InChIKey: IGFYXXJBAZZOHF-ZXNYFWILSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.63, ALogP 0.73, HBA 7, HBD 3, PSA 158.82, QED 0.37
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncccn2)c1
InChIKey: CVAAEKLPFPRDCE-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.63, ALogP 4.62, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIKey: WWGONUOHFVVGEW-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 688.85, ALogP 4.89, HBA 9, HBD 3, PSA 159.7, QED 0.09
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2n[nH]cc2CC3(O)C1C5
InChIKey: VGCJASRZUDMBDW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]DAMGO as radioligand
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 3, PSA 81.61, QED 0.67
Compound (SMILES): CCCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: KMWAEVIXXRLUFC-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 405.37, ALogP 6.27, HBA 4, HBD 0, PSA 33.95, QED 0.43
Compound (SMILES): O=C(O)c1cccc2ccccc12
InChIKey: LNETULKMXZVUST-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 172.18, ALogP 2.54, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: CYZMUIMLRBJSRO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.88, ALogP 2.47, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): C[n+]1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1.[I-]
InChIKey: BQRJWYIBICBLLW-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 471.62, ALogP 6.24, HBA 4, HBD 0, PSA 44.34, QED 0.13
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCS(=O)(=O)CC1
InChIKey: DUZIIVUARYJPTE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.49, ALogP 1.35, HBA 7, HBD 3, PSA 138.87, QED 0.44
Compound (SMILES): c1ccc2sc(-c3ccncc3)nc2c1
InChIKey: PDSIQRUYAXGTJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)O)cc1
InChIKey: GDFUWFOCYZZGQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.2, ALogP 2.17, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCCCn1c(=O)c2nc(CCCC(=O)O)[nH]c2n(CCCC)c1=O
InChIKey: KPAMOETXTILRDV-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.42, ALogP 1.89, HBA 6, HBD 2, PSA 109.98, QED 0.68
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCNCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AKCFGSWTIGIRNF-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 462.58, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: PVLOMLBAVRLZPH-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 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.57, ALogP 6.28, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cccnn2)c1
InChIKey: JVGCMYYGMIERPJ-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 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 551.63, ALogP 4.62, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2cnccn2)c1
InChIKey: LWBRRLLPVKIVEG-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 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 551.63, ALogP 4.62, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VMJFWUSAFRBODL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.46, ALogP 4.51, HBA 4, HBD 2, PSA 92.42, QED 0.59
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: VLHIKSVDLITNMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested to inhibit Corticotropin releasing factor receptor 1-stimulated c-AMP production
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.4, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc([N+](=O)[O-])cc1)C(=O)NO
InChIKey: QNRNMUGSFSXRKO-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 100-300
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.62, ALogP 2.94, HBA 7, HBD 4, PSA 150.67, QED 0.14
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: VCFFKZOUHANIRS-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 599.79, ALogP 7.72, HBA 6, HBD 0, PSA 66.76, QED 0.07
Compound (SMILES): COC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1.[I-]
InChIKey: YDGFAFBTXYBQOB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.67, ALogP 6.14, HBA 5, HBD 0, PSA 57.53, QED 0.15
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](C)C(=O)O
InChIKey: QFCDZSRVDUYPKU-HNNXBMFYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 407.47, ALogP 3.53, HBA 5, HBD 2, PSA 112.07, QED 0.56
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCSCC1
InChIKey: JSYMSOFUKLCCMS-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 426.49, ALogP 2.67, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
InChIKey: MQLACMBJVPINKE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.37, ALogP 4.53, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COC(=O)CC1CC2CC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: TVCGRKCLHRKUMS-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.5, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccccc3)cccc12
InChIKey: LPUVOJKWPMZSSG-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 318.46, ALogP 5.84, HBA 2, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CCCc1nc(C)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PFFPAYLZOPSNLI-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.43, ALogP 4.26, HBA 4, HBD 2, PSA 92.42, QED 0.64
Compound (SMILES): C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O
InChIKey: PMGWGXIHVAVICW-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.47, ALogP 4.98, HBA 4, HBD 2, PSA 92.42, QED 0.55
Compound (SMILES): CNC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: BPDGUAMXQHYQEW-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.48, ALogP 3.11, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: OTLDISKCVLOYGZ-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.45, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: SZHPDVDDEHOKPJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-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 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIKey: QHTFQZNDPJWDIE-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 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.49, ALogP 2.62, HBA 6, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIKey: HWOUIMXZGKRMNK-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 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 365.43, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CCOCC1
InChIKey: FWJQSGAFJBBJTH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 394.42, ALogP 1.83, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OC)C(C)C
InChIKey: UJTNRXYTECQKFO-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 449.56, ALogP 4.25, HBA 6, HBD 1, PSA 101.07, QED 0.46
Compound (SMILES): CCCCC(=O)N(CC(=O)O)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WXYMNFMZFLUCSS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.45, ALogP 3.14, HBA 5, HBD 2, PSA 112.07, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QCXJEYYXVJIFCE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.17, ALogP 1.34, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N4CCCCC4)N3c3ccccc3)cc2)cc1
InChIKey: TWRWYNXGPAASHN-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 607.78, ALogP 6.54, HBA 6, HBD 2, PSA 94.11, QED 0.24
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): CCOC(=O)CNC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: OXYVGECAKLAUMO-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.54, ALogP 3.05, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): CCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FFTMWWZVCUMTRY-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 388.43, ALogP 3.43, HBA 6, HBD 2, PSA 109.58, QED 0.5
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(OC)cc1
InChIKey: FWWJGHORTZMPHN-QTSVPKBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 673.88, ALogP 4.99, HBA 8, HBD 3, PSA 125.79, QED 0.13
Compound (SMILES): O=C(OC1CCc2ccccc21)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SCVQVEVLACTYJB-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.47, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GXLMYIVPJMIMFS-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 457.53, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(=O)O)C(=O)c1nc2ccccc2o1)C1Cc2ccccc2C1
InChIKey: ICSUVLPLFSKXAO-WSXWNZDHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 610.67, ALogP 3.42, HBA 7, HBD 3, PSA 158.91, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)NCCc1ccccc1)C(C)C
InChIKey: CXXDLJVPLZWWDQ-MUSDWVDSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 639.71, ALogP -0.03, HBA 8, HBD 7, PSA 220.1, QED 0.12
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(CC=C(C)C)c3)oc12
InChIKey: XCKYBRFHABGHMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The inhibitory activity tested against human Protein-tyrosine phosphatase 1B enzyme
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.48, ALogP 4.96, HBA 7, HBD 5, PSA 131.36, QED 0.28
Compound (SMILES): CSc1ncccc1CN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: SUVMGYUHKSTITP-CAXFYQCDSA-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 659.9, ALogP 3.59, HBA 8, HBD 4, PSA 118.03, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)O)C(=O)NO
InChIKey: NHYKXKJQMNWIQQ-HKBOAZHASA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 515.63, ALogP 2.73, HBA 6, HBD 5, PSA 144.83, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)OC)C(=O)NO
InChIKey: WBTHKLMTSOWADI-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.66, ALogP 2.82, HBA 7, HBD 4, PSA 133.83, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc(C(=O)OC)cc1)C(=O)NO
InChIKey: ARYCNDSONFIACT-VJBWXMMDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 50-150
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.66, ALogP 2.82, HBA 7, HBD 4, PSA 133.83, QED 0.14
Compound (SMILES): O=C(O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: KYUMVNUTRQPVHW-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.44, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: YNPHJHPQIGUKLL-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 470.96, ALogP 2.46, HBA 6, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCCC(=O)O)c1C
InChIKey: PXHREFAWUCTWKA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.69, ALogP 7.26, HBA 4, HBD 2, PSA 96.6, QED 0.14
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Sc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZXNZAWRNXJJQCL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 426.49, ALogP 2.31, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(CO)cc2)cc1
InChIKey: SEHMLESYUZKZPX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 614.52, ALogP 4.74, HBA 9, HBD 2, PSA 136.42, QED 0.24
Compound (SMILES): CCCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HLNVPCYKKCOJNW-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.51, ALogP 4.56, HBA 5, HBD 3, PSA 112.65, QED 0.45
Compound (SMILES): CCN(CC)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)Cc1ccccc1OC
InChIKey: AMJJPIQMPUVCBS-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 543.71, ALogP 5.73, HBA 6, HBD 1, PSA 78.01, QED 0.26
Compound (SMILES): CCN(CC)CCCCCCNCc1ccccc1OC
InChIKey: AXSOMFXKFCABHS-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.47, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21
InChIKey: ZZUKALQMHNSWTK-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.48, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: WBXZCUHXTQVAEZ-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 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 501.92, ALogP 2.93, HBA 7, HBD 1, PSA 108.85, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(Cc2ccccc2)c1C
InChIKey: VLGGLKXLQBGZNR-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.78, ALogP 9.22, HBA 3, HBD 1, PSA 59.3, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(CCC(=O)O)n(C)c1
InChIKey: TYCLWESNHRKZAR-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.65, ALogP 7.49, HBA 3, HBD 1, PSA 59.3, QED 0.18
Compound (SMILES): C=C(COc1nc(N)nc2nc[nH]c12)c1ccccc1
InChIKey: AMVHOPCPUFSVFC-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 267.29, ALogP 2.03, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIKey: NBVALOWOMUMEJI-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.49, ALogP 3.93, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: LJOOWESTVASNOG-UFJKPHDISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Concentration required to inhibit HMG-CoA reductase by 50% was determined in Hep G2 cell line
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.54, ALogP 3, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cc(F)ccn3)cc2)CCOCC1
InChIKey: AWPPALPLPMDYKF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.41, ALogP 1.35, HBA 7, HBD 3, PSA 126.85, QED 0.48
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1
InChIKey: GPKHOALPIBZPBS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(CCCCCCC(=O)O)c1C
InChIKey: MPSVUQBCUNBFSP-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 463.66, ALogP 6.87, HBA 4, HBD 2, PSA 96.6, QED 0.16