lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCNCCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
InChIKey: RAMTZOVPPUAYHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.02, ALogP 6.27, HBA 3, HBD 2, PSA 36.95, QED 0.5
Compound (SMILES): CCCCCCCCCC(=O)[C@@]12O[C@@]13C1=COC(C[C@H](C)O)=CC1=CC(=O)[C@]3(C)OC2=O
InChIKey: YEGUZQUADBNQFP-NBQXJWNKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.52, ALogP 3.6, HBA 7, HBD 1, PSA 102.43, QED 0.22
Compound (SMILES): CCCCCCCCCC(=O)C1=C2C=C3C=C(C[C@H](C)O)N(CCO)C=C3C(=O)[C@]2(C)OC1=O
InChIKey: LCKNTKXGESXWHN-XRHLQHRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.59, ALogP 3.66, HBA 7, HBD 2, PSA 104.14, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)ccn1
InChIKey: SNYVZWBGTUFKJH-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Wnt-Luc Reporter Assay: Human embryonic kidney 293 cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are cultured in DMEM medium (Gibco/Invitrogen, Carlsbad, Calif.) supplemented with 10% FBS (Gibco/Invitrogen, Carlsbad, Calif.), 50 unit/mL penicillin and 50 μg/mL of streptomycin (Gibco/Invitrogen, Carlsbad, Calif.) at 37° C. with 5% CO2 in air atmosphere. 293 cells in a 10 cm dish are co-transfected with 8 μg of STF-reporter plasmid containing a luciferase gene driven by Wnt-responsive elements and 2 μg of pcDNA3.1-Neo (Gibco/Invitrogen, Carlsbad, Calif.) with 30 μL of FuGENE6 (Roche Diagnostics, Indianapolis, Ind.) following the manufacturer's protocol. Stable cell lines (293 Wnt-Luc) were selected with 400 μg/mL of G418 (Gibco/Invitrogen, Carlsbad, Calif.). The 293 Wnt-Luc cells and L-cell Wnt3a cells (obtained from American Type Culture Collection, ATCC, Manassas, Va.) are trypsinized and co-cultured into a 384-well plate with DMEM medium supplemented with 2% FBS, and treated with different concentrations of a compound of the invention. After 24 hours, the firefly luciferase activities are assayed with the Bright-Glo Luciferase Assay System (Promega, Madison, Wis.). The IC50 is measured when the effect of the compound reduces the luminescence signal by 50%.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 378.48, ALogP 5.91, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): CN(C)CCCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21
InChIKey: ZBMBBHHJDDSXOT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of purified human topoisomerase 2-mediated relaxation of supercoiled pBR322 DNA at 50 uM incubated for 30 mins in presence of 4 mM ATP by agarose gel electrophoresis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 399.46, ALogP 2.64, HBA 8, HBD 2, PSA 136.23, QED 0.48
Compound (SMILES): CCCCn1cc[n+](Cc2cc(=O)oc3cc(C)cc(C)c23)c1.[Cl-]
InChIKey: JTGWYKFGGKRRFX-UHFFFAOYSA-M
Target: Serum paraoxonase/arylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27169
Assay: Competitive inhibition of human serum PON1 using paraoxon as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.41, ALogP 3.35, HBA 3, HBD 0, PSA 39.02, QED 0.54
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 60 mins MAO-glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
InChIKey: JRZAMLMCCFHWNL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 60 mins MAO-glo assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 369.47, ALogP 4.67, HBA 4, HBD 1, PSA 57.94, QED 0.71
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OVUOVSPMCJKBJA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(C#N)cc2)cc1
InChIKey: UXFRKSBJKXXYOR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 3.93, HBA 6, HBD 1, PSA 94.62, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(Br)cc2)cc1
InChIKey: NRBMDBVJQXIUPR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: PAOUIXRBQZGYIH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 4.82, HBA 5, HBD 1, PSA 70.83, QED 0.6
Compound (SMILES): c1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1
InChIKey: JQTVRZZEJIEHGP-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 344.46, ALogP 4.79, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: URSFJBVFWHGGHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 60 mins MAO-glo assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 437.47, ALogP 5.68, HBA 4, HBD 1, PSA 57.94, QED 0.56
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human AKT for 60 mins by ELISA
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: IZVARFAAPIKXOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B after 60 mins MAO-glo assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.46, ALogP 5.56, HBA 5, HBD 1, PSA 67.17, QED 0.53
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CO)cc2)cc1
InChIKey: XMDKHHYDZUATHI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 62600 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.51, ALogP 4.59, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1c(CC(C)(C)C(=O)[O-])n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)c(F)c3)cc12.[Na+]
InChIKey: DNTIXCNZDAEPPU-UHFFFAOYSA-M
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 526.05, ALogP 8.78, HBA 2, HBD 1, PSA 42.23, QED 0.23
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: WMRBMFOTNQIZHQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.89, ALogP 5.19, HBA 3, HBD 3, PSA 86.88, QED 0.47
Compound (SMILES): CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Nc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: SCYZHSUKMASTIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.87, ALogP 4.59, HBA 4, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(Cl)cc1
InChIKey: LMCSFTUFVXHNEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 461.9, ALogP 4.9, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIKey: TZFQDPLANIAZLL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.43, ALogP 5.02, HBA 4, HBD 3, PSA 99.77, QED 0.41
Compound (SMILES): CC(=O)NCc1cnc(C(F)F)c(C(=O)Nc2nc(C)c(-c3ccc(C(F)(F)F)cc3)[nH]2)c1
InChIKey: CGMKDDSJYWMDOQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 467.4, ALogP 4.62, HBA 4, HBD 3, PSA 99.77, QED 0.46
Compound (SMILES): CC(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: SSEJQWJKXGIFKM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 336.34, ALogP 2.87, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC[C@H](C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: UJVBPOROGSKTNO-JTQLQIEISA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: PYFQAORCBUJYTR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 350.37, ALogP 3.26, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(C(F)(F)F)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: IXTOIVYPNATGCN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 368.36, ALogP 3.34, HBA 3, HBD 3, PSA 86.88, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1
InChIKey: KQNYEOHTECKCBG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.39, ALogP 2.63, HBA 3, HBD 3, PSA 86.88, QED 0.81
Compound (SMILES): CCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: RPKSAVYFACDWIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 348.83, ALogP 3.37, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ncc[nH]2)cc1CNC(=O)C(C)C
InChIKey: LYZRMWQGYUWBNV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.81, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): CC(C)C(=O)NCc1cc(C(=O)Nc2ncc[nH]2)c(Cl)cc1F
InChIKey: BRDXAWQPAQGSDE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 2.73, HBA 3, HBD 3, PSA 86.88, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCCC4)n3)cc(C)n2)c1
InChIKey: HZGLRLXBLRMWLR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 3.56, HBA 7, HBD 1, PSA 94.82, QED 0.63
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCCO4)n3)cc(C)n2)c1
InChIKey: NGZHFHYGDSPZTP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.55, HBA 8, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCOC4)n3)cc(C)n2)c1
InChIKey: HWUVOZSWYZLBDM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 422.49, ALogP 2.41, HBA 8, HBD 1, PSA 104.05, QED 0.62
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)cc(C)n2)c1
InChIKey: NMLYIRAMANAKAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.46, ALogP 1.4, HBA 9, HBD 1, PSA 113.28, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](CO)CC4)n3)cc(C)n2)c1
InChIKey: BRPBEMWMZKEJPU-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.54, ALogP 2.78, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](CO)CC4)n3)cc(C)n2)c1
InChIKey: BRPBEMWMZKEJPU-HDICACEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 450.54, ALogP 2.78, HBA 8, HBD 2, PSA 115.05, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)cc(C)n2)c1
InChIKey: MKDYBKSEUSEICP-RBUKOAKNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 454.49, ALogP 0.76, HBA 10, HBD 2, PSA 133.51, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](O)CC4)n3)cc(C)n2)c1
InChIKey: WTNFSZPAKFOHKS-RUCARUNLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 436.52, ALogP 2.53, HBA 8, HBD 2, PSA 115.05, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](O)CC4)n3)cc(C)n2)c1
InChIKey: WTNFSZPAKFOHKS-UWUNEBHHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.52, ALogP 2.53, HBA 8, HBD 2, PSA 115.05, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C#N)CC4)n3)cc(C)n2)c1
InChIKey: LFKYVQHEASPSLK-IYARVYRRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 1, PSA 118.61, QED 0.59
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NS(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: AZIQEYJCNASWKC-IRJFHVNHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 513.62, ALogP 2.09, HBA 9, HBD 2, PSA 140.99, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](NC(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FVKRTYIXQYFBNM-XGAFWQRZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.57, ALogP 2.68, HBA 8, HBD 2, PSA 123.92, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](NS(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: AZIQEYJCNASWKC-MSEWRSJXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 513.62, ALogP 2.09, HBA 9, HBD 2, PSA 140.99, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](NC(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FVKRTYIXQYFBNM-RVWIWJKTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.57, ALogP 2.68, HBA 8, HBD 2, PSA 123.92, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(C(C)=O)CC4)n3)cc(C)n2)c1
InChIKey: FKDYADFMVCWIFP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 463.54, ALogP 2.24, HBA 8, HBD 1, PSA 115.13, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCN(S(C)(=O)=O)CC4)n3)cc(C)n2)c1
InChIKey: LHJSWXWHODMKMX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.6, ALogP 1.65, HBA 9, HBD 1, PSA 132.2, QED 0.49
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)c1
InChIKey: QVJKJEAEDPMNGI-DLBZAZTESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 455.48, ALogP 0.15, HBA 11, HBD 2, PSA 146.4, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-LSDHHAIUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CO[C@@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-CABCVRRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) catalytic domain using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat cloned GluA1o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-GFCCVEGCSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat cloned GluA1o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-AWEZNQCLSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat cloned GluA1o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-CQSZACIVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from full length rat cloned GluA2(R)o receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: CNWZAPSUIANDKJ-VFXQQOAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 626.8, ALogP 3.96, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN(CC1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)O
InChIKey: ZYBZKGMEENWLMP-ZVEXDJQDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1292.64
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZZBNDGZTPEYGP-SNZVYYTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-IZZNHLLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1
InChIKey: AAUPKJITIZNIAU-AJQTZOPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 576.7, ALogP 4.31, HBA 5, HBD 3, PSA 115.97, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N1CCc2ccccc2C1
InChIKey: RMFGZBFRUYKMOT-URLMMPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 540.66, ALogP 2.53, HBA 5, HBD 3, PSA 115.97, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-JYFHCDHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)[C@H]1CSCSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FWDMWCQXNFZSCZ-AGGIAQGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 742.92, ALogP 1.76, HBA 9, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(N)=O)NC1=O
InChIKey: WULOQGGUYZIMME-CNXZJCAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 694.88, ALogP 1.67, HBA 9, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: LCOADPCHIJVFTI-MYHRABSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 695.86, ALogP 2.27, HBA 9, HBD 7, PSA 199.95, QED 0.15
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)[C@H]1C5
InChIKey: XIPLMTRDNJBQQR-XQSZSLLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 490.65, ALogP 6.24, HBA 3, HBD 2, PSA 48.49, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(CO)C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: TUCMKNSLNAOLIZ-BTPDRXCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 331.37, ALogP 0.11, HBA 6, HBD 3, PSA 90.23, QED 0.68
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-QEBLJORPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: OQGLRMIBYLADSW-LMONUYQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 353.54, ALogP 4.35, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GUKNLRIKARVQIX-OBBCHVIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor transfected in C6 cells by liquid scintillation counting assay
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 678.84, ALogP 0.57, HBA 9, HBD 7, PSA 205.74, QED 0.16
Compound (SMILES): O/N=C1\c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): S=c1ccc2ccccc2o1
InChIKey: FRZDLTCXOSFHJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.21, ALogP 3.16, HBA 2, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): O=c1ccc2ccccc2s1
InChIKey: MDYPJPPXVOPUNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.21, ALogP 2.26, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): S=c1ccc2ccccc2s1
InChIKey: ZOVFLKOKOZVLQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 178.28, ALogP 3.63, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): C#CCOc1ccc2ccc(=S)oc2c1
InChIKey: QDQGOKLMXLFHFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 216.26, ALogP 3.17, HBA 3, HBD 0, PSA 22.37, QED 0.57
Compound (SMILES): S=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: ZYZOYAFWDNUIHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.39, ALogP 4.32, HBA 6, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): C#CCCCOc1ccc2ccc(=S)oc2c1
InChIKey: WENHDPXCLGKFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 244.31, ALogP 3.95, HBA 3, HBD 0, PSA 22.37, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of recombinant human Ron using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FPJQZQVJJJZJAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.47, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: CNXJBRGDAVLMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.5, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZDMYWBINNHRQSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 408.5, ALogP 2.66, HBA 5, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: ZVGHDLSDCKYYQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.55, ALogP 3.43, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: GQRQPNBWUJLYJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.63, ALogP 4.89, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: CDSYKNVOLLYMDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 451.03, ALogP 4.46, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: QCTSXANCQCHPGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.58, ALogP 3.94, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(Cl)c1
InChIKey: UKNHWMIAOJCVSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.04, ALogP 4.82, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(F)c1
InChIKey: RSWWPJYGMGBREQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1ccc(F)cc1
InChIKey: QKJBJWSJKXMAOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CC(NS(=O)(=O)c2cccc(F)c2)C1
InChIKey: GVXPQDLBKKPLNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.5, ALogP 2.99, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC(C)c1ccccc1OCCN1CC(NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: VEDGZTHUZRJSLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.5, ALogP 2.99, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=S(=O)(NC1CN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(Cl)c1
InChIKey: GYNFDILLXOLFSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.97, ALogP 4.05, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CN(CCOc3ccccc3-c3ccccc3)C2)cn1
InChIKey: QJIYMWVGOGXPNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.51, ALogP 2.13, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(Cl)c2)C3)c1
InChIKey: FLISOHQZOSSHNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.04, ALogP 4.82, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(F)c2)C3)c1
InChIKey: BTZVGHPJECWTNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1
InChIKey: DZLVUHJQAQTQCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)c(F)c2)C3)c1
InChIKey: GBFUMVREOPDVJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.58, ALogP 4.44, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cc(F)ccc2F)C3)c1
InChIKey: PFJVMLMUWXZLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.58, ALogP 4.44, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1
InChIKey: XEDXTUWUEDMFNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.59, ALogP 2.9, HBA 6, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(Cl)c1
InChIKey: FARUXTURXOFRQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.06, ALogP 5.36, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(F)c1
InChIKey: DQJRXXJMGYCMRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.61, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1ccc(F)cc1
InChIKey: ULVDLKNORHFLGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.61, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1
InChIKey: XIXKXTYXCCOARP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7B receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.6, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CC3CCC(C2)N3CCOc2cccc(-c3ccccc3)c2)cn1
InChIKey: IBSXCRRTWCNNBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.61, ALogP 3.44, HBA 6, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NC(=O)c2ccc(F)cc2)CC1
InChIKey: HEYFBJDCLPTMGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.5, ALogP 4.22, HBA 3, HBD 1, PSA 41.57, QED 0.78