lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DTWSBQRVSPGMCV-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 613.7, ALogP 3.55, HBA 7, HBD 5, PSA 194.53, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: UWJDXBLBDXDXEK-OUXIQBBVSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 855.05, ALogP 2.32, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-AREMUKBSSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: GFNNYWHGGRIURL-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
Compound (SMILES): N=C(N)c1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: SPIKQPNIMADOAR-NRFANRHFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 2.53, HBA 5, HBD 4, PSA 159.44, QED 0.31
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: MRGNBQGTIXPNTD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 357.5, ALogP 5.24, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCN(CCC)c1nc(N)nc2c1NC(c1ccc(OC)cc1)CN2
InChIKey: QRWBKJRYFMHWON-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 54640 nM (pChEMBL 4.260000228881836)
Descriptors: MW 356.47, ALogP 3.27, HBA 7, HBD 3, PSA 88.33, QED 0.7
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-STSQHVNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): CC(C)c1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: SWBYVNBRVWWFJT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 6.09, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: PBXZHEOVJMPKDY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 336.43, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined by measuring the ability to displace [125I]N-(p-aminophenethyl)-spiroperidol from Dopamine receptor D2 in rat caudate (in vitro)
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): COc1cc2ncnc(Oc3cccc(Br)c3)c2cc1OC
InChIKey: BRHOGFZRGDIAMT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 361.2, ALogP 4.2, HBA 5, HBD 0, PSA 53.47, QED 0.7
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc(CN4CCCC4)cn3)s2)cc1
InChIKey: CRATWJDHVNOZDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced KDR autophosphorylation expressed in HEK293 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C
InChIKey: VZJFGSRCJCXDSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FWCXTGWPWWYCFC-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for the antagonistic activity against Beta-1 adrenergic receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.79, ALogP 4.3, HBA 7, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): c1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: HFICAVMUTYFODG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 236.27, ALogP 4.09, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: CIBARXUQAXSAER-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 371.48, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R) in human aortic smooth muscle cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): Nc1nc2c(c(N3CCCCC3)n1)NC(c1ccc(Cl)cc1)CN2
InChIKey: VLFZJRDUEIBKCU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 344.85, ALogP 3.28, HBA 6, HBD 3, PSA 79.1, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: DUPYGVGICIIQTC-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity was determined by a measurement of increased cAMP levels in CHO cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 667.76, ALogP 3.09, HBA 8, HBD 6, PSA 177.17, QED 0.16
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UAABGXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-AWVRMFGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-UMTXDNHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
InChIKey: VRBRGHOCXOVDKR-AREMUKBSSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.74, ALogP 6.21, HBA 5, HBD 1, PSA 87.69, QED 0.09
Compound (SMILES): CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LCRJAKNCIMQCLJ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 638.85, ALogP 4.18, HBA 8, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Cl)ncn2)cc1
InChIKey: YXVXFUBOIUONRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: BNCCDXYOEGWOOI-YTMVLYRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 610.73, ALogP 2.73, HBA 8, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-RNHFSVANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: DVBJTNONUUBBIZ-QRQMUESOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of binding of [3H]DAGO to rat brain mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.63, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1COC(=O)N21
InChIKey: XAZOBOCYEGBXHD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min
Measurement: IC50 = 37440 nM (pChEMBL 4.429999828338623)
Descriptors: MW 223.19, ALogP -0.48, HBA 7, HBD 3, PSA 113.6, QED 0.54
Compound (SMILES): CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: USJFDADYVUDVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inverse agonist activity at rat CB1 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.76, ALogP 7.02, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: AVQUDVSCNKMYFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: KRKKFOHLNPZSHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.59, ALogP 5.72, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SRVKXCTJSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: FRPFDONKAHIRLY-WOPDTQHZSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 222.28, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: JMBYBVLCYODBJQ-HFMPRLQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the inhibition of binding of [3H]DAGO to rat brain mu opioid receptor
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FIGISBJSOVEARM-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: XAAZIBLMLWLEJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)cc1
InChIKey: JTIRJMFRVXVRQH-GMSSCWEGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CC(=O)O.N=C(N)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: MFYBNEXJJUSLAY-RIHXGJNQSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.3, ALogP 1.82, HBA 3, HBD 2, PSA 76.17, QED 0.32
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-UPJWGTAASA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CC(=O)O.N=C(N)c1cccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)c1
InChIKey: SRLRBSYXGMHKCZ-GMSSCWEGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)O)cn4)cc3)CC2)ccc1O
InChIKey: AYDIROIWJSURNI-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.68, ALogP 1.37, HBA 10, HBD 5, PSA 191.16, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: GNYDCKQBXGHOOR-AHWVRZQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 576.72, ALogP 2.53, HBA 8, HBD 6, PSA 168.3, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)CC2)ccc1O
InChIKey: LXAPTQSVPDBLJM-GMAHTHKFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 578.64, ALogP 0.96, HBA 9, HBD 7, PSA 205.6, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OZLHOOXTNYHATN-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.83, ALogP 5.45, HBA 6, HBD 5, PSA 135.79, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHJZZUGMLYQWCE-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODNHKHPVBCLBAE-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SDDRHHMPSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-AGIUHOORSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Effective concentration for the stimulation of Inositol Phosphate accumulation in CHO cells expressing wild-type Cholecystokinin type B receptor
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1143.29
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNHCBYMGWWTGSO-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]BH-CCK-8 binding to Cholecystokinin type A receptor of rat pancreatic tissue
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WNUQYWNOPBJDHK-YTMVLYRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 689.81, ALogP 2.31, HBA 9, HBD 7, PSA 214.47, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4ccc5c(C(=O)O)cccc54)cc3)CC2)ccc1O
InChIKey: ANBDOUDERJFOEE-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 642.76, ALogP 3.13, HBA 9, HBD 5, PSA 178.27, QED 0.15
Compound (SMILES): CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LSHLFPZRBGUDCA-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 709.84, ALogP 4.21, HBA 8, HBD 5, PSA 168.38, QED 0.16
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDGWUXGJIBCYJJ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 840.98, ALogP 3.87, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-VGMNWLOBSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: JIJPAWIWJLCFNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.63, ALogP 5.97, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: AIFWSSWVFCKBHO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 442.6, ALogP 5.58, HBA 4, HBD 1, PSA 35.94, QED 0.54
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RPGDQMYAMWXMLX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.67, ALogP 5.65, HBA 5, HBD 1, PSA 39.18, QED 0.47
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: GBFZZWRAKSCSNO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha mediated transcriptional activation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.6, ALogP 5.5, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
InChIKey: FMWVCTJKLAVRPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 428.58, ALogP 5.41, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)CC2)cc1
InChIKey: SRQIEPXVDNZHRF-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 659.85, ALogP 4.19, HBA 8, HBD 6, PSA 169.33, QED 0.11
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(CC(=O)O)c5ccccc54)cc3)CC2)ccc1O
InChIKey: QUXVAAUXWISJKB-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-2-adrenoceptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 656.78, ALogP 3.06, HBA 9, HBD 5, PSA 178.27, QED 0.14
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: KGQWKZWULKLXAQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 428.58, ALogP 5.19, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: LNBPRSYIRUMTPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 470.66, ALogP 6.32, HBA 4, HBD 1, PSA 35.94, QED 0.44
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(F)c1
InChIKey: HNSLZGRIZCCKHZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: UWLIBOKLGCNWFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.6, ALogP 5.29, HBA 5, HBD 2, PSA 56.17, QED 0.53
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-HLTSFMKQSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for the inhibition of Chymotrypsinogen
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: VFTGSSVGPZVFJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC(c1ccc2c(c1)Cc1ccccc1-2)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: QPOLDKMLCWYJNP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against human Opioid receptor kappa 1 on CHO cell membranes by [3H]U-69593 displacement.
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 408.55, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1
InChIKey: COAUZXWBCIRBQG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.58, ALogP 4.9, HBA 5, HBD 2, PSA 56.17, QED 0.57
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat cortical 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UAABGXCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 by the inhibition of binding of [3H]U-69593 in guinea pig brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DKSQEJYZOQNOID-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: LRBZQKOFLDXLHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.65, ALogP 5.26, HBA 5, HBD 1, PSA 39.18, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(Cc4ccccc4)Cc4ccccc4)c3n2)cc1
InChIKey: GFOZGTWUCAGSEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 34720 nM (pChEMBL 4.460000038146973)
Descriptors: MW 448.53, ALogP 4.88, HBA 7, HBD 1, PSA 90.05, QED 0.38
Compound (SMILES): CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: FZFDZCOFXXVCFT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 484.68, ALogP 6.71, HBA 4, HBD 1, PSA 35.94, QED 0.4
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: IOFOGLZEKKPQKF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 477.05, ALogP 6.24, HBA 4, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(Cl)c1
InChIKey: NOEDKQODZYGAAO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: BHZXRWNFNZHPOG-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 697.78, ALogP 2.79, HBA 9, HBD 6, PSA 186.4, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN(C)C)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: LYVGWVHFXOYMDJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.59, ALogP 3.58, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XAOCHCDXSANPFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y188L reverse transcriptase.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 433.9, ALogP 4.94, HBA 5, HBD 1, PSA 74.35, QED 0.46
Compound (SMILES): CCN1c2ncc(COc3cccc(OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: HCXYAWFMXOIQEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.89, ALogP 4.47, HBA 6, HBD 0, PSA 67.79, QED 0.56
Compound (SMILES): Cc1ccc2ccccc2c1OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PKCZPKXBVIXOLU-JOHXPNBHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 428.49, ALogP 1.81, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IPNPHTJFPPPVQA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.18, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: SDPZKVFCJYXZLE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibition of Matrix metalloprotease-13.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.64, ALogP 3.27, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: WQLMTEDWPLOZEM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 428.5, ALogP 3.65, HBA 5, HBD 5, PSA 146.88, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1c(Cl)cc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NCLFPGSWIDLTSV-ASCMOBCVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 483.35, ALogP 2.81, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cl)c2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QLHHECDAKBHQND-ASCMOBCVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.9, ALogP 2.15, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12
InChIKey: XXQCRRRNRLLOKC-UYHNVOLQSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.48, ALogP 1.51, HBA 7, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: DZVZIRACKZBQCA-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-2 adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.63, ALogP 4.94, HBA 4, HBD 3, PSA 60.52, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4oc5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZHVWWEYETMPAMX-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity of Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.49, ALogP 3.84, HBA 5, HBD 2, PSA 66.07, QED 0.67
Compound (SMILES): CCC(=O)c1cc2ccc(C(=N)N)cc2[nH]1
InChIKey: MUIPXQPVWYRDNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 215.26, ALogP 2.04, HBA 2, HBD 3, PSA 82.73, QED 0.42
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIKey: GFOJCADGVHYVJC-NVXWUHKLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 was assessed in vitro in rat striatal membranes using [3H]-SCH- 23390 radioligand
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 281.36, ALogP 2.99, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: BVRKNAFHDTVNOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition constant against bovine thrombin
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.36, ALogP 2.26, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NERMQYMDDXNPRD-GVLQVIKUSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AEXPADQHSRNWGZ-ZLTNKZLJSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1Cc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YMYGKHWZVMKILN-QGGGIAGFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 454.52, ALogP 1.94, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LHQCOKQWWLEOQS-ZRENRBBTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory concentration required against caspase-6
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)cc1
InChIKey: HRVAWGMMOAKYTG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition constant against human plasminogen
Measurement: Ki = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.55, ALogP 4.43, HBA 5, HBD 5, PSA 146.88, QED 0.13
Compound (SMILES): O=C1/C(=C\c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-XEGDMQTMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73