lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1F
InChIKey: DROOUCUCUDJVNX-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.96, ALogP 6.14, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(F)c3)CC2)cc1F
InChIKey: FHNLXSHFFPHPRX-WJOKGBTCSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 580.64, ALogP 5.15, HBA 5, HBD 3, PSA 93.36, QED 0.24
Compound (SMILES): CC(=O)N1CCN(c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc3ccncc3)c(F)c2)CC1
InChIKey: FMMCLGOSODSAMZ-HHHXNRCGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 528.59, ALogP 3.35, HBA 5, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1F
InChIKey: AUPBRVMDNGDWCE-WJOKGBTCSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 597.09, ALogP 5.66, HBA 5, HBD 3, PSA 93.36, QED 0.21
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)c(F)c3)CC2)cc1F
InChIKey: UJJHTUJDTNONGY-WJOKGBTCSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 598.63, ALogP 5.29, HBA 5, HBD 3, PSA 93.36, QED 0.23
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3ccc(F)cc3F)CC2)cc1F
InChIKey: WRESLWUWFGDSMV-SSEXGKCCSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 by UV-vis titration method
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 598.63, ALogP 5.29, HBA 5, HBD 3, PSA 93.36, QED 0.23
Compound (SMILES): O=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: CRQMQCDWCBHDSI-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 = 26.33 nM (pChEMBL 7.579999923706055)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 19.22 nM (pChEMBL 7.71999979019165)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 24.58 nM (pChEMBL 7.610000133514404)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 10.36 nM (pChEMBL 7.989999771118164)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 695.11 nM (pChEMBL 6.159999847412109)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 83.33 nM (pChEMBL 7.079999923706055)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 6.13 nM (pChEMBL 8.210000038146973)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 74.92 nM (pChEMBL 7.119999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 19.22 nM (pChEMBL 7.71999979019165)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 95.66 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.55, ALogP 4.06, HBA 5, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C(F)(F)F)cc2)c2c1c(=O)oc1ccccc12
InChIKey: HJWQHUKFHOUQIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
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 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
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 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 presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.32, ALogP 0.09, HBA 10, HBD 4, PSA 183.84, QED 0.4
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human 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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 11.86 nM (pChEMBL 7.929999828338623)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 7.13 nM (pChEMBL 8.149999618530273)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3.96 nM (pChEMBL 8.399999618530273)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 29.78 nM (pChEMBL 7.53000020980835)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 1758 nM (pChEMBL 5.75)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]-CP55940 from CD1 mouse spleen CB2 receptor by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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 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 = 447 nM (pChEMBL 6.349999904632568)
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 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 = 1386 nM (pChEMBL 5.860000133514404)
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 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 = 442 nM (pChEMBL 6.360000133514404)
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 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 = 440 nM (pChEMBL 6.360000133514404)
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 presence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 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 = 40 nM (pChEMBL 7.400000095367432)
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 presence 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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 294.44, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cl.c1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: YYZODXXLBSUZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.39, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(N(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: OFHFGOZYBFKXKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 302.42, ALogP 4.13, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Clc1ccc(CN(C2CC2)C2CNC2)cc1Cl
InChIKey: AMGZVHXDDMROJU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 271.19, ALogP 2.93, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(N(Cc2ccc3ccccc3c2)CC2CNC2)cc1
InChIKey: ZIAIFHJOUYILEF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.42, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccc(CN(CC2CNC2)c2ccccc2)cc1
InChIKey: VDBBSSQCQRSAQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Clc1ccc(CN(CC2CNC2)C2CCCC2)cc1Cl
InChIKey: FGVKRZJRXXZUHI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 313.27, ALogP 3.96, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: UIEJRRVRKHMDOB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 270.35, ALogP 3.05, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Cc1cccc(CN(CC2CNC2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: BSFXNCULKKRGGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.39, ALogP 3.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl.O=C(O)C(F)(F)F
InChIKey: AXOLLJKPTOLJBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.25, ALogP 4.22, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)N(Cc1ccc(Cl)c(Cl)c1)CC1CNC1.Cl
InChIKey: GOHLFHFVKPDRNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 287.23, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Clc1ccc(CN(C2CCCCC2)C2CNC2)cc1
InChIKey: HGXZDFUNUJFDRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.83, ALogP 3.45, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): c1ccc(CN(Cc2ccc3ccccc3c2)C2CNC2)cc1
InChIKey: DLJBWQLXARVMNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.42, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
InChIKey: NSLNAFLIDKTSFM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.77, ALogP 3.46, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Clc1cccc(N(Cc2ccc3ccccc3c2)C2CNC2)c1
InChIKey: ZEIUBTWYEVLKJP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.84, ALogP 4.47, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Clc1ccccc1CN(CC1CNC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZRNXFPVASWCYKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 286.81, ALogP 3.57, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)CC
InChIKey: STBPMVIZSUHXME-NTPKDUSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin II from delta opioid receptor in Wistar rat brain membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 811.93, ALogP 0.11, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-CIJOKURBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]U69593 from kappa opioid receptor in Wistar rat brain membranes by liquid scintillation counting based competition binding assay
Measurement: Ki = 257.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1027.24
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BNEJMYFGXBQLFU-DGLGNKQCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1027.24
Compound (SMILES): COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: VDIAEIJDVYOMLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.9, ALogP 3.75, HBA 7, HBD 0, PSA 64.78, QED 0.5
Compound (SMILES): CCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: PQYOTCFMIISAPG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.93, ALogP 4.14, HBA 7, HBD 0, PSA 64.78, QED 0.47
Compound (SMILES): CCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: AFHVGEIXWXGUNT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 451.96, ALogP 4.53, HBA 7, HBD 0, PSA 64.78, QED 0.43
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cc(OC(C)C)ccc3Cl)nnc12
InChIKey: JBSVWNORKAJZAE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.96, ALogP 4.53, HBA 7, HBD 0, PSA 64.78, QED 0.44
Compound (SMILES): CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: GSHAVWDELPHUJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells incubated for 60 mins using [3H]-cAMP substrate by scintillation counting method
Measurement: IC50 = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.99, ALogP 4.92, HBA 7, HBD 0, PSA 64.78, QED 0.36
Compound (SMILES): COc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: MUTVZBOSDNBOEV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.45, ALogP 2.49, HBA 8, HBD 0, PSA 77.67, QED 0.53
Compound (SMILES): CCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: RXQBGBZOHKWYBQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.5, ALogP 3.27, HBA 8, HBD 0, PSA 77.67, QED 0.48
Compound (SMILES): Cc1nc2ccc(CN3CCOCC3)cc2n2c(-c3cncc(OC(C)C)c3)nnc12
InChIKey: VNVWBYASPCIDHG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.5, ALogP 3.27, HBA 8, HBD 0, PSA 77.67, QED 0.49
Compound (SMILES): CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: JJQZDOKXARNTKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.66, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): COCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1
InChIKey: RBCNIKAFOHITAE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A expressed in Sf9 cells incubated for 40 mins using [3H]-cGMP substrate by scintillation counting method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 434.5, ALogP 2.51, HBA 9, HBD 0, PSA 86.9, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H]5CC[C@H](C(C)(C)O)OC5)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: MAITVHFALUQPDB-AYSRVQKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.71, ALogP 6.61, HBA 3, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@@H](C/C=C/C(C)(C)O)COC(C)=O)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: GHEQQGZUVOMYTB-RDMAKACFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 514.75, ALogP 6.94, HBA 4, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): C=C(C)[C@H](O)CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C
InChIKey: YWWALHXYLWQQBJ-BBDRKRJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 472.71, ALogP 6.37, HBA 3, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nc(C)c(C(=O)O)[se]2)cc1C#N
InChIKey: AIVRMJQFXVTQFW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition Assay: The inhibition of the activity of xanthine oxidase (XO) is tested through a coupled enzymatic reaction of xanthine oxidase, horseradish peroxidase (HRP) and a substrate thereof. First, xanthine oxidase oxidizes hypoxanthine to produce xanthine and hydrogen peroxide, and further oxidizes xanthine to produce uric acid and hydrogen peroxide. Then, hydrogen peroxide reacts with 10-acetyl-3,7-dihydroxyphenoxazine (Ampliflu Red) under catalytic action of horseradish peroxidase so as to produce resorufin, a compound with strong fluorescence. The fluorescence intensity of resorufin is determined by using a fluorescence microplate, which is in direct proportion to the activity of xanthine oxidase.
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.22