lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ncnn12
InChIKey: VKXBIRIJTWMMIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase after 1 hr using biotin-labeled dUTP by digoxigenin-peroxidase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.4, ALogP 4.02, HBA 8, HBD 1, PSA 111.92, QED 0.57
Compound (SMILES): C1=C2c3cc4c(cc3CCN2Cc2c1ccc1c2OCO1)OCO4
InChIKey: FYTDXOGJMXIITH-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Transactivation of XBP1 (unknown origin) transfected in rat IEC-6 cells after 48 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 321.33, ALogP 3.01, HBA 5, HBD 0, PSA 40.16, QED 0.75
Compound (SMILES): O=C(c1ccccc1)n1c(=O)ccn(CCCN2CCCCC2)c1=O
InChIKey: FROFIHQADRLMHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 341.41, ALogP 1.57, HBA 6, HBD 0, PSA 64.31, QED 0.83
Compound (SMILES): O=C(c1ccccc1)n1c(=O)ccn(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIKey: JXERJJHLFRRHEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.54, ALogP 3, HBA 7, HBD 0, PSA 73.54, QED 0.5
Compound (SMILES): Cc1cn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIKey: WCRZQTCMBDTPKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 461.56, ALogP 3.31, HBA 7, HBD 0, PSA 73.54, QED 0.48
Compound (SMILES): Cc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIKey: YSBXANFXOUHQRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.59, ALogP 3.62, HBA 7, HBD 0, PSA 73.54, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)n1ccc(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIKey: BYIXFUIEUCFOGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.54, ALogP 3.1, HBA 8, HBD 0, PSA 82.77, QED 0.61
Compound (SMILES): Cc1cn(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIKey: PLPHKSRHAHHVJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.57, ALogP 3.4, HBA 8, HBD 0, PSA 82.77, QED 0.59
Compound (SMILES): Cc1c(C)n(C(=O)OC(C)(C)C)c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIKey: HZRZDIYGEYWMJT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 471.6, ALogP 3.71, HBA 8, HBD 0, PSA 82.77, QED 0.57
Compound (SMILES): O=c1ccn(CCCN2CCCCC2)c(=O)[nH]1
InChIKey: JIICJSOOYKPAJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 237.3, ALogP 0.41, HBA 4, HBD 1, PSA 58.1, QED 0.82
Compound (SMILES): O=c1ccn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]1
InChIKey: MORXKEYXBKEBSJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.43, ALogP 1.84, HBA 5, HBD 1, PSA 67.33, QED 0.78
Compound (SMILES): Cc1cn(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]c1=O
InChIKey: PYNLPDJLNJNKCJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.45, ALogP 2.15, HBA 5, HBD 1, PSA 67.33, QED 0.77
Compound (SMILES): Cc1c(C)n(Cc2ccc(OCCCN3CCCCC3)cc2)c(=O)[nH]c1=O
InChIKey: RYLAQALHOUHXOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 371.48, ALogP 2.46, HBA 5, HBD 1, PSA 67.33, QED 0.76
Compound (SMILES): O=c1cc[nH]c(=O)n1Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: LYNUPWHZWUAWCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.43, ALogP 1.84, HBA 5, HBD 1, PSA 67.33, QED 0.78
Compound (SMILES): Cc1c[nH]c(=O)n(Cc2ccc(OCCCN3CCCCC3)cc2)c1=O
InChIKey: QEABETJOTHLUAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 357.45, ALogP 2.15, HBA 5, HBD 1, PSA 67.33, QED 0.77
Compound (SMILES): CCN1CCc2nc(OC3CCN(C4CCC4)CC3)ncc2C1=O
InChIKey: XSHLKKSEJYLTCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 330.43, ALogP 1.89, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): O=c1cccnn1-c1ccc2nc(N3CC[C@@H](N4CCCCC4)C3)sc2c1
InChIKey: WMEBAKGEWNSXBC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-Methylhistamine from human recombinant H3 receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 381.51, ALogP 2.91, HBA 7, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(/C(CN2CCCCC2=O)=N/OC(C)(C)C)cc1
InChIKey: BEANPAMAANUICN-FXFSXJFASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat H3 receptor
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 429.61, ALogP 4.47, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): CCCOC1Cc2c(C(C)=O)c(O)c3ccccc3c2O1
InChIKey: WCGLTXDRLGGKEK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate after 2 mins by Lineweaver-Burk plot
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.33, ALogP 3.44, HBA 4, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): O=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: CRQMQCDWCBHDSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain homogenates. Twelve concentrations of each test ligand (0.001-1,000 nM) were incubated for 120 min at 25° C. in 50 mM Tris-HCl, pH 8.0 with 500 μg membrane protein, and 5 nM [3H](+)-pentazocine (for σ1 assays) or 3 nM [3H]DTG plus 300 nM (+)-pentazocine (for σ2 assays); non-specific binding was determined in the presence of 10 μM haloperidol. The assays were terminated with ice-cold 10 mM Tris-HCl, pH 8.0, followed by two washes through glass fiber filters that were pre-soaked for at least 30 min in 0.5% polyethyleneimine.
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 351.45, ALogP 3.2, HBA 5, HBD 0, PSA 41.62, QED 0.64
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: YGSSTQOLKIKGCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 36.48 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.52, ALogP 3.67, HBA 5, HBD 0, PSA 28.48, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)oc3ccccc32)CC1
InChIKey: LYFIWEIPIISOAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 10.35 nM (pChEMBL 7.989999771118164)
Descriptors: MW 381.48, ALogP 3.21, HBA 6, HBD 0, PSA 50.85, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIKey: YMKGMHBARYYHNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 397.54, ALogP 3.67, HBA 6, HBD 0, PSA 37.71, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCCCn2c(=O)sc3ccccc32)CC1
InChIKey: BCLIOOHWAWVISA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 381.55, ALogP 3.97, HBA 5, HBD 0, PSA 28.48, QED 0.6
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(Cc2ccccc2)CC1
InChIKey: IJELEDWFBGNAHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 41.93 nM (pChEMBL 7.380000114440918)
Descriptors: MW 381.55, ALogP 3.66, HBA 5, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GTHVOLAJXJYUND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 46.83 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.96, ALogP 4.32, HBA 5, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: LLOBFQZXDJVJPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 401.96, ALogP 4.32, HBA 5, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCc2ccccc2C1
InChIKey: LEYDYCSYNOHHON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 338.48, ALogP 3.9, HBA 4, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): O=c1oc2ccccc2n1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: SIAFXZNOSNUNMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 57.39 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.48, ALogP 3.59, HBA 5, HBD 0, PSA 41.62, QED 0.6
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: CZTGCNQPXZGIIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.55, ALogP 4.06, HBA 5, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccccc1
InChIKey: APBLKSCCPNBOGP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.74, ALogP 2.69, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ICOXPFRXQRCGIA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 381.74, ALogP 3.71, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: LLUFUWWQCTUJMU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 416.19, ALogP 4.36, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1ccco1
InChIKey: DIYPWMOVFCEKJT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.73, ALogP 1.96, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1cccs1
InChIKey: JGASECAGJPIFID-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.8, ALogP 2.43, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)Nc1ccccc1
InChIKey: SKLVQKYAHCRFAN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.33, ALogP 2.34, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)Nc1ccccc1
InChIKey: NYHMMHKERDYLME-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.77, ALogP 3, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cc(C(C)(F)F)ccc1Cl
InChIKey: LGOPNUQQDXVBJX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.81, ALogP 4.11, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)Nc1cc(C(C)(F)F)ccc1Cl
InChIKey: RVHCAQPZPCJBPB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 426.25, ALogP 4.76, HBA 4, HBD 1, PSA 63.99, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccco1
InChIKey: FFPIDUIWMNZAMS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 297.31, ALogP 1.61, HBA 5, HBD 1, PSA 77.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1ccco1
InChIKey: QPSWRTYCVVJLGT-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.76, ALogP 2.27, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)NCc1cccs1
InChIKey: QVWSRLDGNPFVIA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.38, ALogP 2.08, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1cccs1
InChIKey: JEMMFVUWZMPBCD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 347.83, ALogP 2.74, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(=O)n1CC(=O)NCc1nc2ccccc2s1
InChIKey: DBBPIMOPXJUOIM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.88, ALogP 3.28, HBA 6, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: MKTPNAMLMBTDHQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.4, ALogP 2.23, HBA 8, HBD 1, PSA 120.02, QED 0.41
Compound (SMILES): Cc1nc2ccccc2c(=O)n1CC(=O)NCc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: QQBVDJKVEOIDDY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis recombinant InhA expressed in Escherichia coli BL21 (DE3) using 2-trans-decenoyl substrate by spectrophotometry
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.43, ALogP 2.54, HBA 8, HBD 1, PSA 120.02, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(C(F)(F)F)cc2)c2c1c(=O)oc1ccccc12
InChIKey: HJWQHUKFHOUQIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.29, ALogP 4.46, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1c(=O)oc1ccccc12
InChIKey: PNYDGKZOMGYRJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.29, ALogP 3.58, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COc1ccc2c(c1)oc(=O)c1c(C)nn(-c3ccc(C(F)(F)F)cc3)c12
InChIKey: WVOOIWLLFXXQLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.32, ALogP 4.47, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): Cc1nn(-c2ccc(C(F)(F)F)cc2)c2c1c(=O)oc1ccc(Cl)cc12
InChIKey: OMKZSTYXXFFJTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.74, ALogP 5.11, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(Br)cc12
InChIKey: NBQXIBXQMPJZBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H]1O[C@H]1Cc1ccccc1
InChIKey: ZYLARFCKPNSSDA-XPVMCESESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by standard fluorimetric assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.64, ALogP 3.3, HBA 5, HBD 3, PSA 100.19, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2c(C(C)C)c(=O)n(-c3ccccc3)n2C)cc1
InChIKey: OFLQTENRXBJVPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.58, ALogP 5.34, HBA 5, HBD 0, PSA 53.23, QED 0.45
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UNBGUBRKOWHSGY-XNIJJKJLSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 423.32, ALogP 0.3, HBA 10, HBD 5, PSA 172.08, QED 0.35
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LQGRESLLVHYRLI-VXXKDZQQSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.37, ALogP 1.37, HBA 9, HBD 4, PSA 160.05, QED 0.32
Compound (SMILES): N#Cc1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: OCJHINRBJOWCTF-BNGXUDDSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 433.32, ALogP 0.09, HBA 10, HBD 4, PSA 183.84, QED 0.4
Compound (SMILES): N#Cc1cccc(Oc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: DXBCBLRRTWAAQO-LSCFUAHRSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 449.32, ALogP 0.22, HBA 11, HBD 4, PSA 193.07, QED 0.37
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-c5ccccc5)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HTIIEYWQBQEJFZ-KREFBHGWSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 484.41, ALogP 1.89, HBA 9, HBD 4, PSA 160.05, QED 0.3
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LSNYQUUKDWGDSC-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.31, ALogP 0.22, HBA 9, HBD 4, PSA 160.05, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: CEQXWQVTIXWEFA-BNGXUDDSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 466.34, ALogP 0.01, HBA 11, HBD 4, PSA 186.35, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: NFCIJWCRLJMANI-BNGXUDDSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.32, ALogP 0.09, HBA 10, HBD 4, PSA 183.84, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: IMUPHDCUHIMRAE-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 453.3, ALogP 0.13, HBA 11, HBD 4, PSA 203.19, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: GHXHRVZSTMPVLO-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 452.32, ALogP -0.08, HBA 10, HBD 5, PSA 197.35, QED 0.31
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QZWAXGYNCBWZMQ-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.31, ALogP -0.07, HBA 10, HBD 5, PSA 180.28, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
InChIKey: BAJVBHHSOGSUFL-QBBVKUELSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.4, ALogP 0.03, HBA 11, HBD 6, PSA 226.45, QED 0.2
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ORLZCOHOARTECX-LHNIVKCTSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.27, ALogP -0.19, HBA 10, HBD 4, PSA 173.19, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)o1
InChIKey: XLSXTKPMEVPFCI-QGMIFYJMSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.28, ALogP -0.37, HBA 11, HBD 4, PSA 190.26, QED 0.3
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc(Cl)s4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DAVMPPHZIALNDS-PFEKZIPASA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.78, ALogP 0.94, HBA 10, HBD 4, PSA 160.05, QED 0.41
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc5cccnc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZISPFVCMZKLMHZ-MYFFOXHASA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 459.36, ALogP 0.77, HBA 10, HBD 4, PSA 172.94, QED 0.31
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5cc[nH]c5c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WPJAMTFEQHCMLU-HALQFCHDSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.34, ALogP 0.7, HBA 9, HBD 5, PSA 175.84, QED 0.27
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cncc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HJHZKPCHXUMEBE-QGMIFYJMSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 488.19, ALogP 0.38, HBA 10, HBD 4, PSA 172.94, QED 0.37
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PEFHRFKECGBDHZ-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.2, ALogP 0.98, HBA 9, HBD 4, PSA 160.05, QED 0.38
Compound (SMILES): O=C(O)c1ccc(-c2cccc(-c3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)cc1
InChIKey: UUOGQUYTBJZJGC-KREFBHGWSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 528.41, ALogP 1.59, HBA 10, HBD 5, PSA 197.35, QED 0.22
Compound (SMILES): COc1ccc2cc(-c3cccc(-c4ncnc5c4ncn5[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c3)ccc2c1
InChIKey: HHJQAMYPGXZTHK-VBCUVWSKSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.49, ALogP 3.05, HBA 10, HBD 4, PSA 169.28, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: KTDWECFPSSNJPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 395.5, ALogP 3.6, HBA 6, HBD 0, PSA 50.85, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: JWGIAFVZOMFXLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 5.16 nM (pChEMBL 8.289999961853027)
Descriptors: MW 411.57, ALogP 4.06, HBA 6, HBD 0, PSA 37.71, QED 0.52
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: CNNJESCTZZRSHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.5, ALogP 3.98, HBA 5, HBD 0, PSA 41.62, QED 0.56
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: DKEWOXIDURQEIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 395.57, ALogP 4.45, HBA 5, HBD 0, PSA 28.48, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: BJGNKYUAHRWZNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 11.68 nM (pChEMBL 7.929999828338623)
Descriptors: MW 409.53, ALogP 3.99, HBA 6, HBD 0, PSA 50.85, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: GSTSDXKNOKALFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.6, ALogP 4.45, HBA 6, HBD 0, PSA 37.71, QED 0.47
Compound (SMILES): O=c1oc2ccccc2n1CCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: YPQHZHWVBPNFRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 45.57 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.53, ALogP 4.37, HBA 5, HBD 0, PSA 41.62, QED 0.51
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCCN1CCN(c2ccccc2)CC1
InChIKey: BTWVUAHQSYTQBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 409.6, ALogP 4.84, HBA 5, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2c(=O)oc3ccccc32)CC1
InChIKey: BUFSWARQMWJYDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 423.56, ALogP 4.38, HBA 6, HBD 0, PSA 50.85, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2c(=O)sc3ccccc32)CC1
InChIKey: NYJOPJZTQHSSGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.63, ALogP 4.84, HBA 6, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NN3CCOCC3)c3c2-c2c(C)csc2C3)cc1
InChIKey: QPFKUCPWTUULLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.53, ALogP 3.16, HBA 6, HBD 1, PSA 59.39, QED 0.56
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3CCCCC3)c3c2-c2c(C)csc2C3)cc1
InChIKey: SDQCZGQMPNVOQB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.57, ALogP 5.24, HBA 4, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NN3CCCC3)c3c2-c2c(C)csc2C3)cc1
InChIKey: AMFMBLAUSLKVED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.53, ALogP 3.92, HBA 5, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NN3CCCCCC3)c3c2-c2c(C)csc2C3)cc1
InChIKey: QUHFDYOROMTIMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.58, ALogP 4.7, HBA 5, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NN3CCCCC3)c3c2-c2c(C)csc2C3)cc1
InChIKey: OUGRFBXRHDXRCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.56, ALogP 4.31, HBA 5, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)c3c2-c2cc(C)sc2C3)cc1
InChIKey: UPMJNKOBOQBQSF-XIYCMYMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.68, ALogP 6.37, HBA 4, HBD 1, PSA 46.92, QED 0.38
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NC3C(C)(C)C4CC[C@@]3(C)C4)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: OEGPYLXFUSRUBB-VOUHIXETSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 500.5, ALogP 7.06, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: SZEXBIKPJIECBH-ZUIVQFGISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 3255 nM (pChEMBL 5.489999771118164)
Descriptors: MW 502.51, ALogP 7.31, HBA 4, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NN3CCOCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: OZTVKTRDFAFREA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 449.36, ALogP 4.1, HBA 6, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NC3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: NSHNGSRFGIUKNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 3076 nM (pChEMBL 5.510000228881836)
Descriptors: MW 446.4, ALogP 6.18, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: JRSWOHBUHKRXPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.36, ALogP 4.86, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NN3CCCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: PTPHXSBXJACUNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 3798 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.42, ALogP 5.64, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1csc2c1-c1c(c(C(=O)NN3CCCCC3)nn1-c1ccc(Cl)cc1Cl)C2
InChIKey: XXSAGTIQJFSAHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 3918 nM (pChEMBL 5.409999847412109)
Descriptors: MW 447.39, ALogP 5.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): Cc1cc2c(s1)Cc1c(C(=O)NC3C[C@@H](C)CC[C@@H]3C(C)C)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SGRLWKHFURODCT-FYNSKXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55940 from CD1 mouse brain (minus cerebellum) CB1 receptor by liquid scintillation counting
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.51, ALogP 7.31, HBA 4, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): Cc1cc2c(s1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: KAEOTPXMYLFTAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.4, ALogP 6.18, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cc1cc2c(s1)Cc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SHVZMUKMLCLTDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.36, ALogP 4.86, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: ZURDALMMKPPUIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.42, ALogP 5.64, HBA 5, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: LXRJVTLMBNYRCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 447.39, ALogP 5.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC(C)c1c(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)n(C)n(-c2ccccc2)c1=O
InChIKey: TYDJUENTMIDQHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of purified ovine COX1 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.45, ALogP 6.64, HBA 6, HBD 1, PSA 65.26, QED 0.26
Compound (SMILES): CC(C)c1c(COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)n(C)n(-c2ccccc2)c1=O
InChIKey: XLZZHELXKHSPBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of purified ovine COX1 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.58, ALogP 5.38, HBA 6, HBD 0, PSA 70.3, QED 0.25
Compound (SMILES): CC(C)c1c(CN(C)CCc2ccccn2)n(C)n(-c2ccccc2)c1=O
InChIKey: ROJQUWJHFVVHMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of purified ovine COX1 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.49, ALogP 3.37, HBA 5, HBD 0, PSA 43.06, QED 0.65
Compound (SMILES): c1ccc2cc(CN(C3CCCCC3)C3CNC3)ccc2c1
InChIKey: LGYZPSJSJNXHOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92