lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: OBFPEYWEUSRBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 419.32, ALogP 2.27, HBA 4, HBD 4, PSA 113.32, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: RGMGKPUNJVYVII-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.76, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: DOZNSHKNXZSNGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.34, ALogP 1.28, HBA 6, HBD 4, PSA 164.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccco2)c(Cl)cc1Cl
InChIKey: PYZZJTFGTTYUOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 378.19, ALogP 1.31, HBA 5, HBD 3, PSA 131.5, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: VDESYSBEVLTBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 388.23, ALogP 1.72, HBA 4, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: LWAMOQPQBBBGPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 422.68, ALogP 2.37, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: WQUJCRUOTMPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.26, ALogP 2.02, HBA 4, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: TUGLCXDNPZXHHN-ZMRSBPIZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.66, ALogP 5.08, HBA 6, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KELRBTWVTDHIHS-KGTFJIFRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.7, ALogP 5.18, HBA 6, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: GFQOLQIWVXUSEO-HMQJICCGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 501.69, ALogP 4.57, HBA 7, HBD 2, PSA 96.72, QED 0.33
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: OWLSZODKAZOOLP-PLQLVBBOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.68, ALogP 4.66, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): CC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: VKHMXTVEQIZBFB-QGBARRRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human cloned delta opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.59, ALogP 3.73, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC(C)(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: ZDWOWDGPQWPTJO-VQWWACLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human cloned mu opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 499.67, ALogP 4.75, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(OCCF)C=C[C@@]3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: ROMGPBJZBHIHQL-AVDVSKEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to human cloned delta opioid receptor expressed in CHO cells by radioligand displacement assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 505.63, ALogP 4.34, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): C#CCn1c(Br)nc2c(N)nc(C#CCCCCCC)nc21
InChIKey: SFZVZANTMXWQKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 360.26, ALogP 3.13, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: JTCWAXISFRLVOA-ACJLOTCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 282.39, ALogP 3.35, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1)[C@@H]1CC[C@@]2(C)C1(C)C
InChIKey: JTCWAXISFRLVOA-SCLBCKFNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 282.39, ALogP 3.35, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): CCn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: ZHZXIENMWUYMCT-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.41, ALogP 3.83, HBA 3, HBD 0, PSA 26.93, QED 0.83
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2)n1Cc1ccccc1
InChIKey: CHVFRXVZTYHSFP-DVECYGJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.49, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): CCCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: NWZNVVNRZFCYCL-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.43, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.82
Compound (SMILES): CC(C)n1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: CJOCRBWZBNENBF-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.43, ALogP 4.53, HBA 3, HBD 0, PSA 26.93, QED 0.8
Compound (SMILES): C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: VNOUQSPHCUCMJL-XCLFUZPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2F)n1Cc1ccccc1
InChIKey: QRUSKBMOVQUFNV-OSPHWJPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.48, ALogP 5, HBA 3, HBD 0, PSA 26.93, QED 0.63
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: OUANOAMFFAKLPS-XIKOKIGWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.38, ALogP 4.37, HBA 3, HBD 0, PSA 26.93, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccccc1
InChIKey: PHUJLIRGKVQXJQ-OSPHWJPCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.46, ALogP 5.14, HBA 3, HBD 0, PSA 26.93, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1CCc1ccccc1
InChIKey: VRBHXCAZZKFOKZ-CJAUYULYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.49, ALogP 5.33, HBA 3, HBD 0, PSA 26.93, QED 0.57
Compound (SMILES): Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDMFKWUZUDRFEG-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.93, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1-c1c(Cl)cccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: OOBNDFSIHFWGOH-MGNBDDOMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 351.28, ALogP 4.66, HBA 3, HBD 0, PSA 26.93, QED 0.73
Compound (SMILES): Cn1c2c(c(=O)n1-c1cccc(I)c1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: NOPGMCGZGOFYEM-ACJLOTCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.28, ALogP 3.96, HBA 3, HBD 0, PSA 26.93, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)cc1
InChIKey: QFSDKHPEZOHTHZ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 296.41, ALogP 3.66, HBA 3, HBD 0, PSA 26.93, QED 0.79
Compound (SMILES): COc1c2c(nn1-c1ccc(C)cc1)[C@]1(C)CC[C@H]2C1(C)C
InChIKey: LLZZIUXEXKHAHP-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11betaHSD1 expressed in HEK293 cells assessed as cortisol level by competitive ELISA
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 296.41, ALogP 4.36, HBA 3, HBD 0, PSA 27.05, QED 0.82
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccn1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: QYTUGODFCXAKLV-DIFFPNOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.38, ALogP 2.75, HBA 4, HBD 0, PSA 39.82, QED 0.81
Compound (SMILES): Cn1c2c(c(=O)n1-c1ccccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: LDOLONWICSGMOO-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.83, ALogP 4, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): COc1cccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c1
InChIKey: USEUGACTKRBWBJ-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.41, ALogP 3.36, HBA 4, HBD 0, PSA 36.16, QED 0.85
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: WFSAUDCOZFPDFP-KUHUBIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 26.93, QED 0.83
Compound (SMILES): Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C)C1(C)C
InChIKey: VYKHHRFZDHVGDQ-KUHUBIRLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 364.41, ALogP 4.43, HBA 3, HBD 0, PSA 26.93, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c1
InChIKey: DZLSEJMVWUJDBE-RLWLMLJZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1 assessed as reduction of cortisone to cortisol by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.54, ALogP 5.39, HBA 3, HBD 0, PSA 26.93, QED 0.59
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UCALKYGDSCLCAF-POJKVFINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: JCNNVJAIWLPOMY-JETXTKBJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KPVIXBKIJXZQJX-FCEONZPQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.74, ALogP 3.87, HBA 7, HBD 3, PSA 109.85, QED 0.38
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc32)c1C
InChIKey: HAXIOICGNCICAB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.38, ALogP 2.49, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: BLNAAWXUNQHVNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 1.28, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIKey: HTYQZSAJLSHXHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.38, ALogP 1.81, HBA 7, HBD 2, PSA 102.16, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1
InChIKey: BPOMAKFXYIVWGA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 0.92, HBA 8, HBD 2, PSA 111.39, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: LCCDAYCGXSEETO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 0.98, HBA 8, HBD 2, PSA 105.4, QED 0.63
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: KVPYWPCXOCOBAY-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SBPFCSOBZCUMQN-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 431.56, ALogP 4.27, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YRZQLUTYTYKRDR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 427.59, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: ACUKXRUOCHOLBD-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 429.61, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: AUCKVKQWGROOGP-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: BJMNCHJRROFKRW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: GTVKVGHYJRVQGJ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 447.6, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QAQUWJFCRJVGJF-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 443.64, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: OVZPENSQGYNDQT-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.59, ALogP 4.47, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: FYSUGESXRLOXAS-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: CPZASVBTBWSZLR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 445.58, ALogP 4.61, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: GACONIJYXPIXDE-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.62, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CEGPXKHTVSCYAW-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 439.6, ALogP 4.62, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MZSXYSXQJAPVNT-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPYIRDDXPIEZRB-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: IBOXUSBJIPXXOS-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 457.59, ALogP 4.76, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCURIJNJFSBELZ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 453.63, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XHHULPRRINQQSR-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 441.62, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BEGLUOXVRUSEEJ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LHDSHLFQMHMVNH-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AWQUIYNPVXQIKV-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 459.61, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DVJNJECXHHZMFU-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.65, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1
InChIKey: KLKWSPDHDLEUBI-VAWYXSNFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.62, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c3c([nH]c12)-c1cccnc1NC(=O)C3)Nc1ccccc1
InChIKey: XACYBDLLGKIZLC-VAWYXSNFSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.38, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin in human Jurkat E6.1 cells assessed as inhibition of VCAM1-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin in human Jurkat E6.1 cells assessed as inhibition of VCAM1-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: XASUAOWUPBWGMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 2772 nM (pChEMBL 5.559999942779541)
Descriptors: MW 358.89, ALogP 4.41, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP assay
Measurement: Ki = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: RTLWHVNMZFCSDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 383.92, ALogP 5.02, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: ZLUCWPDQINEIOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 0, PSA 32.51, QED 0.69
Compound (SMILES): Clc1ccc(N2CCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: BPHVHUHFXREQBY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.88, ALogP 4.84, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: MKNOKGDTUIIQRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 1462 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.91, ALogP 5.23, HBA 3, HBD 0, PSA 19.62, QED 0.61
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-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 by PDSP assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2c(C)cccc21
InChIKey: PUNLLTFBKSEJRJ-MLZXBFFUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cc(C)ccc21
InChIKey: KHXSEEGTXMJURJ-JUPRZYRNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccc(C)cc21
InChIKey: TZMKYYXLMOFFMM-NDMWHMLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cccc(C)c21
InChIKey: BNDWDYJEHFQYFR-GYMMWQCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after transfection measured 48 hrs post-transfection by dual luciferase reporter assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Binding affinity to rat DHODH by isothermal titration calorimetry
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: IHUSAUOGQDOBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.57, ALogP 2.71, HBA 6, HBD 1, PSA 65.54, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: PPDKTZHRAFOGEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.6, ALogP 3.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GOMDIOPXFUESDK-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN6390B assessed as beta-lactamase activity incubated for 80 mins by spectrophotometric method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 879.01, ALogP -5.08, HBA 14, HBD 12, PSA 359.44, QED 0.07
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KAHGRTFKEJELQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.74, ALogP 5.04, HBA 4, HBD 2, PSA 64.07, QED 0.58
Compound (SMILES): Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
InChIKey: IKURNPPRPBOJIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.18, ALogP 3.05, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIKey: ZQMUEFCLRDQIPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.88, ALogP 3.17, HBA 7, HBD 2, PSA 83.44, QED 0.63
Compound (SMILES): Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: QAKLYMPRDNHSCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.83, ALogP 3.59, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIKey: POQVSNVXDFTBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 468.79, ALogP 4.75, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(C)c(C(=O)N(C)Cc3cccc(O)c3)s2)c1F
InChIKey: JVVLBENNFHXWCI-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver 17beta-HSD2 microsomal fraction using tritiated estradiol as substrate assessed as formation of estrone by HPLC analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 385.46, ALogP 4.85, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: UJOCWYJFYFOBLR-CRYYDKFDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 478.63, ALogP 7.05, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NIKCPSATYGTTMA-RPCRKUJJSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 91030 nM (pChEMBL 4.039999961853027)
Descriptors: MW 480.6, ALogP 5.9, HBA 6, HBD 0, PSA 63.22, QED 0.28
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: DDAUUFHOQWDQAE-RPCRKUJJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.62, ALogP 5.47, HBA 6, HBD 1, PSA 66.02, QED 0.32
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: SYSVLGHQDUURRS-BFNWXZRRSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 65610 nM (pChEMBL 4.179999828338623)
Descriptors: MW 493.64, ALogP 5.81, HBA 6, HBD 0, PSA 57.23, QED 0.27
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NWYPJHLABDEGAV-VDTYKYKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 27540 nM (pChEMBL 4.559999942779541)
Descriptors: MW 569.74, ALogP 7.38, HBA 6, HBD 0, PSA 57.23, QED 0.15
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(OCC)OCC)cc2)cc1
InChIKey: AOWXEKJUCRUODJ-IWGRKNQJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 55340 nM (pChEMBL 4.260000228881836)
Descriptors: MW 438.56, ALogP 6.13, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: IGIVWVRRRYBFGO-FQHZWJPGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 464.6, ALogP 6.66, HBA 5, HBD 0, PSA 53.99, QED 0.26
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: LNSBOWGBLGUITB-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.4, ALogP 4.58, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: WXMIPXTYWLFKOL-XDJHFCHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 336.43, ALogP 4.97, HBA 3, HBD 0, PSA 35.53, QED 0.55
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIKey: NDEHDMRZWMNMPY-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.47, ALogP 4.79, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RMXPZACONAODOR-MGYAYREDSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 29280 nM (pChEMBL 4.53000020980835)
Descriptors: MW 450.5, ALogP 4.86, HBA 7, HBD 0, PSA 109.83, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey: HZCDCDUVTDZUPK-MKICQXMISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.43, ALogP 3.93, HBA 7, HBD 0, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: GYFZOMCNOOGJCR-JYFOCSDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 4.46, HBA 7, HBD 0, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: QMNVHPSDQQWYCL-GXDHUFHOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid substrate assessed as PGE2 production ELISA method after 2 mins
Measurement: IC50 = 9910 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.48, HBA 4, HBD 0, PSA 63.45, QED 0.49