lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(O)c2ccccc21
InChIKey: VAUDCLVMJCRQQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by PAGE
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.41, ALogP 3.76, HBA 7, HBD 3, PSA 134.7, QED 0.23
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccccc3)ccc21
InChIKey: CFFYUFCTIFDMCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by PAGE
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIKey: YPNHXGADKUJXJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by PAGE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.31, ALogP 2.67, HBA 4, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Oc3ccccc3)ccc21
InChIKey: JTEHEYWXHYJVNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by PAGE
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.29, ALogP 2.73, HBA 5, HBD 2, PSA 88.76, QED 0.78
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1
InChIKey: YZQFLTPOQHMMFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2)(c2ccccn2)CC1
InChIKey: QFCKQRBEJXCAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(Cl)c2)(c2ccccn2)CC1
InChIKey: SBRZAQYMJLCFIR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccn2)CC1
InChIKey: FCUHKQQJDCPUSO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of glycine transporter 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase in rat lens homogenate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 422.34, ALogP -0.72, HBA 11, HBD 8, PSA 201.28, QED 0.19
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: BEVVLZVLGYHKBQ-DKKFBQAASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: FPUNCSJOQHIHHN-XEYPJELSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.52, ALogP 2.28, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DBYNWOSOVYVBOA-ONIAQPFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.47, ALogP 2.78, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIKey: BTGXNIALOLYGDP-BBWFWOEESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.91, ALogP 2.83, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1
InChIKey: XXSFLLPWVZKAJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 402.79, ALogP 3.25, HBA 5, HBD 1, PSA 90.87, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: OHIAVULGDFAQDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.36, ALogP 3.52, HBA 6, HBD 0, PSA 73.96, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: FIZIEQVDEPGNOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.35, ALogP 2.76, HBA 6, HBD 1, PSA 99.98, QED 0.64
Compound (SMILES): CCN(C)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MSSPORQJPKFFRA-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCN(C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GPYGXOUSPJRDRN-JMIUGGIZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.42, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): CCN(CC)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: LIGFNIKQVUXBFX-YBFXNURJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CLEVJBUKZVXDCT-NHDPSOOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 367.45, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ZTZMPGXGBYJJJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): c1ccc2c(c1)C1CCCCC1N2c1ncnc2[nH]ccc12
InChIKey: QKYQEWXQVQGDJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 4.14, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MTARCOKMIJQENR-NHDPSOOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.45, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)C2
InChIKey: PQPVKXRLPIVPOL-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)C2
InChIKey: AWHGPQJIJPFEKM-YBFXNURJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)O2
InChIKey: ORDULPXLICLKIQ-NHDPSOOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)O2
InChIKey: QSSBCGZXNNGKPI-NHDPSOOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIKey: CWTGISFTGLOJOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCN)O1
InChIKey: FOEJRTWJHDIANT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 21190 nM (pChEMBL 4.670000076293945)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B3 assessed as inhibition of cAMP hydrolysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of Lck in the presence of 50uM ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: PELFTNQHGSITLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN Val285Cys mutant expressed in Escherichia coli
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.83, ALogP 2.79, HBA 6, HBD 2, PSA 94.03, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)C2
InChIKey: YUVGMQGHHQRBBC-UDWIEESQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)cc1)C2
InChIKey: IIVMDNBMVDWDCL-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.48, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)O2
InChIKey: CTQFKVDVFZCNFM-UUYOSTAYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 379.46, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN(C)C)c1)C2
InChIKey: SJOVKGALRUSVEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN(C)C)cc1)C2
InChIKey: RMGYGPYRGJIRPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 339.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOC12CCC(C(=O)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C12
InChIKey: LXYMAMBIGFXLBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.61, ALogP 2.36, HBA 7, HBD 0, PSA 79.39, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(OC(C)=O)(CC4(C)C)C3C2=O)CC1
InChIKey: DPWUKQLYJJZSJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.65, ALogP 2.52, HBA 8, HBD 0, PSA 96.46, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(OC)(CC4)C3C2=O)CC1
InChIKey: UIPXVRQAUIPYIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.56, ALogP 2.11, HBA 7, HBD 0, PSA 71.55, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: MGMRQABEGQLUFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 509.65, ALogP 3.12, HBA 7, HBD 0, PSA 79.39, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1Br
InChIKey: LCOWZPIPSUYVOG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIKey: RRTMMOJLZVSKHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.28, ALogP 3.25, HBA 4, HBD 2, PSA 93.5, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LZOHGRMVIRLGGP-ZHWHHXEDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioid receptor delta 1 in guinea-pig brain homogenate.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.59, ALogP 3.15, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YFRQNHKADBUSLI-YEEFEOCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: JVTNCAMTSNWREU-OKDLIUTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): CNCCC1CCC(CCc2cc(F)ccc2OC)O1
InChIKey: NTTIJAHCUAQKMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 281.37, ALogP 2.92, HBA 3, HBD 1, PSA 30.49, QED 0.83
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1
InChIKey: FUIYMYNYUHVDPT-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by cell-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.48, ALogP 4.1, HBA 6, HBD 2, PSA 110.69, QED 0.81
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(C(=O)O)(CC2)CC3)cc1
InChIKey: QTQFXYAZDDTDLQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 406.49, ALogP 4.03, HBA 6, HBD 2, PSA 110.69, QED 0.8
Compound (SMILES): [N-]=[N+]=Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ARRBQQMKVQEOHQ-UMMCILCDSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Irreversible inhibition of human ODCase
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 383.19, ALogP -1.65, HBA 9, HBD 5, PSA 220.07, QED 0.17
Compound (SMILES): Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OLBMCLUPWOAIRA-UMMCILCDSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Reversible inhibition of Methanobacterium thermoautotrophicum ODCase
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.19, ALogP -3.01, HBA 9, HBD 6, PSA 197.33, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: SCTJKHUUZLXJIP-RUZDIDTESA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2CCc3cc(NS(C)(=O)=O)ccc32)cc1
InChIKey: KWKHFAQCJLUXTM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.63, ALogP 4.01, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2CCCc3cc(NS(C)(=O)=O)ccc32)cc1
InChIKey: WCENFABVIZISMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.65, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): COc1c(NS(C)(=O)=O)ccc2c1CCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: OHUQTXKKRXPGRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCN(C)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CQZPKEFEHXEQPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(C)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: LQLHQUVZQVHQBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.46, ALogP 3.75, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCN(C)Cc1cccc(CC2Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: RRUPPYSATHGXPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.43, ALogP 3.34, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CCN(CC)Cc1cccc(CC2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: MDZMZBMFJIRMKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CCN(CC)Cc1ccc(CC2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: PZRWNXAFVGCYDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: NKEKMFGQCZYHDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.6, ALogP 1.9, HBA 8, HBD 0, PSA 95.94, QED 0.25
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: IDQWWSHQGMFFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 480.61, ALogP 2.5, HBA 7, HBD 0, PSA 83.05, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: RAMUXFACRQWRIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 479.62, ALogP 3.11, HBA 6, HBD 0, PSA 70.16, QED 0.26
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: DWFZNIQAXOOQFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.61, ALogP 3.25, HBA 6, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NAALUTWMVSSPHM-ODWVLBEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FNPUPASPXRTPGG-PILMVFDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 502.61, ALogP 3.16, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NBNXLAMYDYEUPQ-ZUXJCJRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.71, ALogP 5.38, HBA 5, HBD 2, PSA 71.03, QED 0.36
Compound (SMILES): C=CCO[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GICDOVUDOFRTQS-PGVSONQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.65, ALogP 4.36, HBA 5, HBD 2, PSA 71.03, QED 0.41
Compound (SMILES): c1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2
InChIKey: TZGQRNCWGBGNCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.39, QED 0.67
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1
InChIKey: VGPKUACRBMPJLF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.51, ALogP 4.42, HBA 6, HBD 2, PSA 110.69, QED 0.76
Compound (SMILES): CC(C(=O)O)C12CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)(CC1)CC2
InChIKey: SDCTVTHMLSAULR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.54, ALogP 4.66, HBA 6, HBD 2, PSA 110.69, QED 0.72
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(C(=O)O)(CC2)CC3)cc1
InChIKey: DUEIVZSAOXTVES-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.51, ALogP 4.42, HBA 6, HBD 2, PSA 110.69, QED 0.76
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(CC(=O)O)(C4)C2)C3)cc1
InChIKey: VDXLLEOUOOXMHS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.55, ALogP 4.66, HBA 6, HBD 2, PSA 110.69, QED 0.71
Compound (SMILES): CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JBBLQWFDKGRNST-VPCXQMTMSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Reversible inhibition of Methanobacterium thermoautotrophicum ODCase
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 370.23, ALogP -2.03, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): COc1c(NS(C)(=O)=O)ccc2c1CCCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: SZNFIHWYZNOFGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 475.68, ALogP 4.41, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COc1cc2c(cc1NS(C)(=O)=O)CCC2NC(=S)NCc1ccc(C(C)(C)C)cc1
InChIKey: ROVRBXREIUKAQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-stimulated 45Ca2+ uptake
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCN(CC)Cc1cccc(CC2Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: XLIZCZUQXPPIHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CCN(CC)Cc1ccc(CC2Oc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: ITFZJKJHMZSAEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.46, ALogP 3.73, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCC3)c1)C2
InChIKey: YCLJOKFUFRTIMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCC3)cc1)C2
InChIKey: XMCHSNBMJUOVNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.47, ALogP 3.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCC3)c1)O2
InChIKey: JQQLVJYCQBTIHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: XBSXKHOEIJSSGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 493.65, ALogP 3.1, HBA 6, HBD 0, PSA 70.16, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: HXUOJJQVISPVAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 467.61, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12
InChIKey: CASMCXIOOWFXPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.56, ALogP 1.62, HBA 7, HBD 0, PSA 86.71, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIKey: HPMLNBIUWWBSTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.57, ALogP 2.22, HBA 6, HBD 0, PSA 73.82, QED 0.5
Compound (SMILES): CC(=O)O[C@@]12CC[C@@H](NC(=O)/C=C/c3ccccc3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: OSVAKAHPJDCGIG-KAPPCOJISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.62, ALogP 3.73, HBA 6, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)c3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QILFFGRYZJLTKE-WVHDXOAOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.69, ALogP 5.02, HBA 6, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H]1CC[C@@]2(OC(=O)Cc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GEMSCYQOJWLPOF-HZLVXORQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membrane assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 590.72, ALogP 4.95, HBA 6, HBD 2, PSA 88.1, QED 0.29
Compound (SMILES): O=C1c2ccccc2CCc2cc(Nc3ccc(F)cc3F)ccc21
InChIKey: ONKRGPPYJKVSHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in human whole blood assessed as inhibition of LPS-induced TNFalpha release by ELISA
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.35, ALogP 5.04, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1
InChIKey: YFDZJHWAOXLHFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 at 10 uM by liquid scintillography
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 432.52, ALogP 4.27, HBA 6, HBD 2, PSA 110.69, QED 0.75
Compound (SMILES): O=C(CC(=O)N[C@H]1CCOC1=O)Cc1ccccc1
InChIKey: SZKJWOMSLREKNK-LBPRGKRZSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 261.28, ALogP 0.62, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCC3)cc1)O2
InChIKey: VVOAMVHBRFCOAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.45, ALogP 3.49, HBA 5, HBD 0, PSA 48, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCCC3)c1)C2
InChIKey: DDWFGGYILGYLLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ZEOMTRPLFHQJKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.5, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cccc(CN3CCCCC3)c1)O2
InChIKey: RCIHCHNFFIUBJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.47, ALogP 3.88, HBA 5, HBD 0, PSA 48, QED 0.76
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: KLPPCDHCQOJYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.58, ALogP 2.83, HBA 5, HBD 0, PSA 60.93, QED 0.51
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccc(F)cc4)CC3)C(=O)C12
InChIKey: ZTVYIRQACQTQIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.57, ALogP 2.96, HBA 5, HBD 0, PSA 60.93, QED 0.49
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(Cc4ccccc4)CC3)C(=O)C12
InChIKey: HPEQTWUGEGMZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 451.61, ALogP 2.82, HBA 5, HBD 0, PSA 60.93, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: SZYCTBFARGECPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.62, ALogP 2.73, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): O=c1c2ccccc2ccc2cc(Nc3ccc(F)cc3F)ccc12
InChIKey: HQDWZDZNCCZBRC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.34, ALogP 5.38, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
InChIKey: NGGQJLUKXVOSPC-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.96, ALogP 5.07, HBA 5, HBD 0, PSA 36.28, QED 0.48
Compound (SMILES): CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: SRZNHPXWXCNNDU-IXOPCIAXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CC(=O)OC12C=C(C)C(C(C)C1)C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: WYGBIRAMGFCIIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.59, ALogP 2.72, HBA 6, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: GKDLGHONOSJPAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.58, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(CCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: FCUKEHVAKLVDOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.56, ALogP 2.44, HBA 5, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(C)=CC(OC(C)=O)(CC4C)C3C2=O)CC1
InChIKey: BCUJSRIQDWAGJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membranes
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.62, ALogP 2.66, HBA 8, HBD 0, PSA 88.62, QED 0.23
Compound (SMILES): CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.51, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
InChIKey: PNQVUKWRIHCJMZ-IKGOIYPNSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): Cc1ccccc1CN1CCC(Cn2c(=O)oc3ccccc32)CC1
InChIKey: SZLZXAYSBXQTJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 336.44, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.73