lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: DADRXTGBZRBZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: MYWSIEBUDMCSKZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 323.44, ALogP 5.02, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: BMWHAGVKNLRXNW-CYVLTUHYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.55, ALogP 4.08, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DHQJQTUHXYIGKP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): O=C(O)C1CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: UFCXUUIZIMGORH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1(F)CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: DBFNYFZBHMQFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.47, ALogP 4.71, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XFQYVUGUBOVZLY-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.47, ALogP 4.64, HBA 5, HBD 1, PSA 48.31, QED 0.57
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: VETQKQFENSPXGU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: OJNSMLDRVFFVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human cloned 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 450.61, ALogP 2.69, HBA 8, HBD 1, PSA 80.28, QED 0.27
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IQNSUCJNGFOYPQ-JNDNBTNTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: GVAFFKSSHRQPTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(C2)C(=O)c2ccccc2Cc2ccccc23)C1
InChIKey: YHPLTCSZJDWTFK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.48, ALogP 3.98, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)CC1
InChIKey: OSWDQWCAAIWPDM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(O)c2ccc(OCCN3CCCC3)cc12
InChIKey: ZXMRPSJTSMBYHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 404.55, ALogP 4.76, HBA 4, HBD 2, PSA 44.73, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1
InChIKey: VNRFDXWZGVRTLB-LPHOPBHVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 40420 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(F)cc2)c1
InChIKey: SUEOVVVPGSQYAH-LPHOPBHVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 357.48, ALogP 1.62, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIKey: KJLMMQQLDGIMTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.31, ALogP 4.41, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-VSKRKVRLSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: LVRPKKFTBNASSR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 40340 nM (pChEMBL 4.389999866485596)
Descriptors: MW 420.94, ALogP 5.58, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1
InChIKey: GSUXFSXZSCBDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.53, ALogP 4.76, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CCC3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)C1
InChIKey: AOSLQNBDHSOLAE-HAQQTFLXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.91, ALogP 4.92, HBA 4, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CNCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: LBBBRPSDINTRFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.48, ALogP 3.52, HBA 4, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): CNCCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: XNCBCWQLSZMOOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 353.51, ALogP 3.91, HBA 4, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)cc(OC)c1
InChIKey: CVPCOUAWFKLXEO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 369.81, ALogP 4.07, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZJSGQXWOWAVZPO-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: QFMYRESYPSSSRX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 337.81, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-BDTNDASRSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BLMYSIXWZPOZOC-ACRUOGEOSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCCCN4CCN(c5ccc6ccccc6n5)CC4)n(N)c(=O)c23)C1
InChIKey: OMACXBJTMXFHCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 549.73, ALogP 2.93, HBA 10, HBD 1, PSA 100.59, QED 0.17
Compound (SMILES): CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1
InChIKey: UQKRKNYMJLVFPM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 315.41, ALogP 3.93, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): CNCCC1OC(c2ccc(Cl)cc2)Cc2ccccc21
InChIKey: XIDONAJYIQWYMK-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.82, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): COCCCn1c(CN(C)Cc2ccccc2)c2c(=O)n(-c3ccc(F)cc3Cl)[nH]c2cc1=O
InChIKey: KZFGWGKWQXABEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 484.96, ALogP 3.94, HBA 6, HBD 1, PSA 72.26, QED 0.37
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GJQONOYIKURBSD-IYRGYZHQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)CC1CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: XNPQDIOALLTRKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: LAELRIFSGPBQSO-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1.5 hrs by liquid scintillation spectrophotometry
Measurement: EC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.45, ALogP 7.92, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1cc(Br)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: HPZPJESVPYQLGC-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 1.5 hrs by liquid scintillation spectrophotometry
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.47, ALogP 8.31, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: JOSMNLLYOHOBPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 338.49, ALogP 3.9, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CNCCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FJSAHHQJVCHRGE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine from human H3 receptor isolated from C6 cells
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 352.52, ALogP 4.29, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1
InChIKey: MLWGVDUADIGWKH-KXBFYZLASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 23760 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2Cl)c1
InChIKey: JOYQAGLZWMOZGT-KXBFYZLASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 44230 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: PYRAASWZAHJFKG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 337.81, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: DMUGWPYKKXFQFR-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.26, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: VHFBRSZCMAZULY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIKey: GTIKAAJNYPWELX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 428.54, ALogP 2.8, HBA 7, HBD 1, PSA 80.28, QED 0.38
Compound (SMILES): CN(C)CCCNC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1
InChIKey: KEJZKINWLDXIKJ-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 481.78, ALogP 3.37, HBA 4, HBD 3, PSA 84.91, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: HETUYJXLUQLEKI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.42, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1
InChIKey: JBMFBKALKQFKHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 1, PSA 75.92, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1(O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: IYAJUPFWKMPDJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 391.51, ALogP 3.54, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NC[C@H](C)NCc2ccc(Cl)cc2)c1.Cl
InChIKey: QSNGDMNJJBLKPJ-XAWRADFBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 20460 nM (pChEMBL 4.690000057220459)
Descriptors: MW 387.96, ALogP 2.52, HBA 5, HBD 4, PSA 75, QED 0.56
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1.Cl
InChIKey: RAFFPXVSQQUPEY-YFUYRHFLSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 75360 nM (pChEMBL 4.119999885559082)
Descriptors: MW 387.96, ALogP 2.48, HBA 5, HBD 3, PSA 66.21, QED 0.61
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: NEGLDDATOGSCRT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.88, ALogP 2.96, HBA 6, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: SHMWBFSCYSEXIS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.37, ALogP 4.37, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(F)c2)s1
InChIKey: YAIYYAZIFNDWJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.34, ALogP 4.2, HBA 4, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): N[C@H]1CCSSC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-ILWGZMRPSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HDKPJLJQBLITCN-JBACZVJFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: XDTXBRPWMNLHTI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.45, ALogP 1.71, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CC1(C(=O)O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: HDDLHPPRMNRBQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-ICSRJNTNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccc(F)cc2)c1
InChIKey: YNNQDZXCFOFWHR-PXNSSMCTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 22590 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1
InChIKey: GDAIBYWANOLHNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.79, ALogP 4.71, HBA 4, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SVVHSXUSWLXLBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 4.23, HBA 3, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2cccnc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SNCYCTKIOIXNDQ-IHPCNDPISA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503.65, ALogP 1.12, HBA 8, HBD 5, PSA 146.44, QED 0.38
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-PMVMPFDFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VFKIKYZNUCGJGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1
InChIKey: PXJLHYOGLFJGQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki > 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.49, ALogP 4.48, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1N1CCCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: XUEHBVFEQMVDHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.88, ALogP 3.72, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: KFGUDEORIBZTGM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 347.42, ALogP 4.41, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: VKLRIPXITOKYKX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.4, ALogP 4.62, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cc1cc(-c2ncc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: GDFMYEFJACGIFR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [2,4,6,7-3H]-estrone as substrate after 30 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 311.36, ALogP 3.76, HBA 5, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccn1
InChIKey: ZUKHCFDOVYFUHP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced increase of intracellular calcium level at 50 uM after 10 mins by fluorescent plate-reader analysis relative to control
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.45, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-ACIOBRDBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human recombinant IRAP expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-XLCHORMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: MDLXULGUOHLVMN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.39, ALogP 4.1, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)NCc3ccccc3C)n2)cc1
InChIKey: ONXXBNABQCHJHC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.42, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1CN2Cc1ccccc1
InChIKey: CRKOAXCURNCJRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from alpha7 nAChR in rat brain membranes after 2 hrs
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 290.41, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: UOSUQZZICNGJPM-QNVARPAVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FAXDKDSDNWXAIS-NASUQTAISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.52, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-NRWPOFLRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: UFTSEYQJZURHKC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.38, ALogP 3.88, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: RYIJDTIIDWSMQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.4, ALogP 4.05, HBA 5, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CCc1ccccc1O[C@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C2CCCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK292 cells assessed as increase of calcium influx by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78