lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: LQWGCVIETCFLOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Potency at Endothelin A receptor was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Concentration giving half of the maximal ATPase activity calculated for the high-affinity binding site of the CHO P-Glycoprotein (P-gp) in two-affinity model
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B receptor by displacing [3H]serotonin radioligand in rat cerebral cortex
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.59, ALogP 3.65, HBA 5, HBD 0, PSA 40.95, QED 0.68
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCCN1CCC2c3cccc(O)c3CCC21
InChIKey: SHOJVFLWKSRVPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CCC21
InChIKey: MHHLELSXRBTNRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: QXUMYHYMXFAQPE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.45, ALogP 4.53, HBA 8, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2ccccc12
InChIKey: ANLDBEZHIRNLQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.69, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1cccc2nc(NC(C)C)oc(=O)c12
InChIKey: KYGGCZMWHBADHK-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LGQCVMYAEFTEFN-OAUYIBNBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUCTXSBTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: H9FL65
Assay: Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(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: OIXQINQYMGNCII-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1063.23
Compound (SMILES): CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
InChIKey: NDSDGUULXHNXGA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 240.27, ALogP -1.41, HBA 8, HBD 6, PSA 142.34, QED 0.37
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCOc1ccccc1)P(=O)(O)O
InChIKey: KZFMRKCPGOONMR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.25, ALogP 0.44, HBA 5, HBD 6, PSA 156.55, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-OHUGHZGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in mouse/rat NG108-15 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-OHUGHZGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 9724 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CNCC1CNc2nc(N)nc(O)c2N1
InChIKey: LHIQNSIRCHEIBK-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 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 210.24, ALogP -0.81, HBA 7, HBD 5, PSA 108.12, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: DACRXUMALCQYAS-JHNSYDJNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 879.07, ALogP 2.4, HBA 11, HBD 8, PSA 267.49, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: HSIRWURLJCQVII-MRHHCFRNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 813.01, ALogP 2.45, HBA 10, HBD 7, PSA 238.81, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GAENVHATERNULE-ZEEPROBFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.04, ALogP 2.8, HBA 10, HBD 6, PSA 230.02, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCN(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: GTUGRJBQGCGAQL-OOAKFPIBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 826.99, ALogP 1.54, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 6837 nM (pChEMBL 5.170000076293945)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: KVIRFFFBTUTUIZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity against Alpha-1A adrenergic receptor in rat prostatic tissue
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 545.66, ALogP 5.29, HBA 7, HBD 1, PSA 101.74, QED 0.35
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 6083 nM (pChEMBL 5.21999979019165)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(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: GKKULMDDWMBPTR-CDWRKOINSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 883.1, ALogP 3.1, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
InChIKey: OQUMTPGNPJBXDI-SKVWWOFPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: GFHBKJYHFOVYOH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.54, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
InChIKey: RJKMEUBHGGZRDO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 362.51, ALogP 6.36, HBA 1, HBD 1, PSA 37.3, QED 0.69
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: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against bovine cathepsin D
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-SANMLTNESA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C (APC)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 553.64, ALogP 3.49, HBA 5, HBD 4, PSA 159.44, QED 0.21
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT-mediated esterified cholesterol accumulation in human THP1 cells exposed to acetyl-LDL during differentiation assessed as effect on foam cell formation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 501.73, ALogP 7.29, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Formation of cAMP on Dopamine receptor D2 in vitro in rat intermediate lobe
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) 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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) autophosphorylation in A431 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) 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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 2019 nM (pChEMBL 5.699999809265137)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Compound was tested for the antagonistic activity against Beta-2 adrenergic receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against retinoid receptor isoform (RXR alpha) expressed in CV-1 cells
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R) in A431 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
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 = 500 nM (pChEMBL 6.300000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 5999 nM (pChEMBL 5.21999979019165)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 6186 nM (pChEMBL 5.210000038146973)
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 Deoxycholate-phospholipid mixed micelle assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity of compound against Beta-1 adrenergic receptor was determined
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 638.85, ALogP 4.18, HBA 8, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1COC(=O)N21
InChIKey: XAZOBOCYEGBXHD-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 = 10050 nM (pChEMBL 5)
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), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.59, ALogP 5.72, HBA 4, HBD 1, PSA 35.94, QED 0.51
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), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: XAAZIBLMLWLEJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: MFYBNEXJJUSLAY-RIHXGJNQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of Coagulation factor X
Measurement: IC50 >= 10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 224.3, ALogP 1.82, HBA 3, HBD 2, PSA 76.17, QED 0.32
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: 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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for the inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane(CCK-A)
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
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: 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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 840.98, ALogP 3.87, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: JIJPAWIWJLCFNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 2183 nM (pChEMBL 5.659999847412109)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.58, ALogP 5.41, HBA 4, HBD 1, PSA 35.94, QED 0.57
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity of compound against Beta-1 adrenergic receptor was determined
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 4974 nM (pChEMBL 5.300000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.6, ALogP 5.29, HBA 5, HBD 2, PSA 56.17, QED 0.53
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: VFTGSSVGPZVFJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
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: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Concentration required for stimulation of [35S]GTP-gamma-S, binding to human Nociceptin receptor in cell membranes
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat hippocampal 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in human cloned receptors.
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 4776 nM (pChEMBL 5.320000171661377)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 471.65, ALogP 5.26, HBA 5, HBD 1, PSA 39.18, QED 0.51
Compound (SMILES): CC(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: FZFDZCOFXXVCFT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
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-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for the antagonistic activity against Beta-1 adrenergic receptor
Measurement: IC50 = 6156 nM (pChEMBL 5.210000038146973)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 483.59, ALogP 3.58, HBA 6, HBD 2, PSA 99.18, QED 0.36
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 P236L
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
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: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 17800 nM (pChEMBL 4.75)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 444.48, ALogP 1.51, HBA 7, HBD 3, PSA 123.19, QED 0.5
Compound (SMILES): CCC(=O)c1cc2ccc(C(=N)N)cc2[nH]1
InChIKey: MUIPXQPVWYRDNF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 215.26, ALogP 2.04, HBA 2, HBD 3, PSA 82.73, QED 0.42
Compound (SMILES): N=C(N)c1cccc(Cn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: BVRKNAFHDTVNOI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant against bovine trypsin
Measurement: Ki = 8290 nM (pChEMBL 5.079999923706055)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
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-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE ligand
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73