lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1cccc(Cl)c1
InChIKey: AADLHSYKYWGWSL-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccc(Cl)cc1
InChIKey: BGDHNSGPGZOUOG-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.81, ALogP 5.44, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCC(COC(=O)NCc1ccccc1)Oc1cccc(C(F)(F)F)c1
InChIKey: JXZQDPLYRFIXOB-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.37, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)OCCOc1cccc(C(F)(F)F)c1
InChIKey: DNQWYAVQAJZNLK-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.31, ALogP 4.01, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIKey: NEIHWXHRXGMNLD-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.37, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1ccccc1)OC(=O)NCc1ccccc1
InChIKey: QYMLYASKWCFEOI-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.37, ALogP 3.77, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCC(COc1ccccc1Cl)OC(=O)NCc1ccccc1
InChIKey: NIUNXXYMLCLITB-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: VXYOTZUIGVHQPQ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1ccc(Cl)cc1)OC(=O)NCc1ccccc1
InChIKey: WKAKARFZGJZVOS-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.81, ALogP 4.42, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCC(COc1cccc(F)c1)OC(=O)NCc1ccccc1
InChIKey: RBGDGPLUPQYCCO-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.36, ALogP 3.91, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCC(COc1cccc(Br)c1)OC(=O)NCc1ccccc1
InChIKey: NYTCELUXMUAMHP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.27, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCC(COc1cccc(C#N)c1)OC(=O)NCc1ccccc1
InChIKey: QYSWEZFUNPQJTB-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 3.64, HBA 4, HBD 1, PSA 71.35, QED 0.84
Compound (SMILES): CCC(COc1cccc([N+](=O)[O-])c1)OC(=O)NCc1ccccc1
InChIKey: OAEJBIPRPARBKW-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.37, ALogP 3.68, HBA 5, HBD 1, PSA 90.7, QED 0.58
Compound (SMILES): CCC(COc1cccc(C)c1)OC(=O)NCc1ccccc1
InChIKey: YHNUIRZPOGXPBZ-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.4, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCC(COc1cccc(C(C)C)c1)OC(=O)NCc1ccccc1
InChIKey: MXEGDAXVGVVIQU-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 341.45, ALogP 4.89, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)ccc2c1
InChIKey: YJFWQQFBOFHFLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C2=C(C(=O)O)C(c3ccc(OC)cc3)NC(=O)N2)cc1
InChIKey: DBEKTLKGMNFWQP-LFYBBSHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX-1 assessed as decrease in PGF2a production from PGH2 upon reduction with stannous chloride using arachidonic acid as substrate pre-incubated with enzyme for 5 min prior to substrate addition by enzyme immunoassay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 380.4, ALogP 3.11, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C2=C(C(=O)O)C(c3ccc(OC)cc3)NC(=S)N2)cc1
InChIKey: UQSXRGKTUXAZOC-LFYBBSHMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovis aries (sheep) COX-1 assessed as decrease in PGF2a production from PGH2 upon reduction with stannous chloride using arachidonic acid as substrate pre-incubated with enzyme for 5 min prior to substrate addition by enzyme immunoassay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 396.47, ALogP 3.27, HBA 4, HBD 3, PSA 79.82, QED 0.65
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2)c(Cl)c1
InChIKey: CSENVQMNWOFZIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 347.25, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCC(CSc1cccc(Cl)c1)OC(=O)NCc1ccccc1
InChIKey: QVFURRGCPYQAHP-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.88, ALogP 5.14, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): C=C1C(=O)C(C)=C(C)C1(C)C
InChIKey: HPRXOWFUCCMLJF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3IAK4
Assay: Inhibition of BACE-1 in CHO cells expressing wild-type APP assessed as reduction in amyloid beta-40 production after 6 hrs by sandwich ELISA
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCc1ccccc1
InChIKey: NEIHWXHRXGMNLD-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.37, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)ccc2c1
InChIKey: YJFWQQFBOFHFLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2)c(Cl)c1
InChIKey: CSENVQMNWOFZIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 347.25, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2oc(=O)ccc2c1
InChIKey: YJFWQQFBOFHFLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccccc2)c(Cl)c1
InChIKey: CSENVQMNWOFZIZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.25, ALogP 5.15, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: TZDLGJXKWSQSTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.56, ALogP 3.77, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)O
InChIKey: GHYCZFFOTFFEPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from recombinant human CB2 receptor by scatchard plot analysis
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.54, ALogP 3.68, HBA 4, HBD 2, PSA 88.4, QED 0.79
Compound (SMILES): CN(CCO)C(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: YELUQKWRFGRRHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.63, ALogP 3.05, HBA 5, HBD 2, PSA 91.64, QED 0.66
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCO
InChIKey: KOIMCUUFJKMCIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 459.63, ALogP 3.09, HBA 5, HBD 3, PSA 100.43, QED 0.52
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCCCCO
InChIKey: CSNVKOLUWSVDLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.69, ALogP 3.87, HBA 5, HBD 3, PSA 100.43, QED 0.44
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCCOCCO
InChIKey: FNGVLPWXPCQDOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 489.66, ALogP 2.72, HBA 6, HBD 3, PSA 109.66, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: VRSHIHMJAASMBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.67, ALogP 3.27, HBA 5, HBD 2, PSA 83.44, QED 0.61
Compound (SMILES): CC(=O)NCCNC(=O)C(C)(C)NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIKey: OBDRKUNUNOFFRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 486.66, ALogP 2.85, HBA 5, HBD 3, PSA 109.3, QED 0.49
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(=O)O
InChIKey: AZIWIICQCIRNGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.59, ALogP 2.8, HBA 5, HBD 3, PSA 117.5, QED 0.58
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NCC(N)=O
InChIKey: CTFOQGZLZBBNRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.6, ALogP 2.2, HBA 5, HBD 3, PSA 123.29, QED 0.58
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(O)CC1
InChIKey: HZXIPPZNWZAVHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.67, ALogP 3.58, HBA 5, HBD 2, PSA 91.64, QED 0.67
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)O)CC1
InChIKey: BHENDAXILJTYPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 513.68, ALogP 3.92, HBA 5, HBD 2, PSA 108.71, QED 0.6
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(N)=O)CC1
InChIKey: YNBLMNMHRYWGHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 512.7, ALogP 3.32, HBA 5, HBD 2, PSA 114.5, QED 0.61
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
InChIKey: MRBFULQPDSHXRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.42, ALogP 2.12, HBA 8, HBD 1, PSA 94.53, QED 0.55
Compound (SMILES): CCn1c(Cn2nc(Cc3ccccc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: XXBLGSVNTHIXLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.45, ALogP 2.61, HBA 8, HBD 1, PSA 94.53, QED 0.53
Compound (SMILES): Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIKey: KERDWBUKORLQKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 3.58, HBA 8, HBD 1, PSA 94.53, QED 0.43
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3C)c(=O)c12
InChIKey: LRWHVVRSHKMVRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 413.42, ALogP 2.03, HBA 10, HBD 1, PSA 137.67, QED 0.3
Compound (SMILES): CCn1c(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: AORKCBGQZSCTGG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.45, ALogP 2.51, HBA 10, HBD 1, PSA 137.67, QED 0.28
Compound (SMILES): Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIKey: HXJASLNMNAXSTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.49, ALogP 3.48, HBA 10, HBD 1, PSA 137.67, QED 0.22
Compound (SMILES): COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3C)c(=O)c3c(C)noc23)cc1
InChIKey: IFYXHUCCIJQGBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 398.45, ALogP 2.13, HBA 9, HBD 1, PSA 103.76, QED 0.51
Compound (SMILES): CCn1c(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)n[nH]c1=S
InChIKey: YCCMRLJQVUFDES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 412.48, ALogP 2.61, HBA 9, HBD 1, PSA 103.76, QED 0.49
Compound (SMILES): COc1ccc(Cc2nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c3c(C)noc23)cc1
InChIKey: XBDLMRNVSGJGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.52, ALogP 3.58, HBA 9, HBD 1, PSA 103.76, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCOCC1
InChIKey: YYGGKZVZBZYCCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by fluorescence polarization method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.42, ALogP 2.3, HBA 6, HBD 0, PSA 72.39, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCC(O)CC1
InChIKey: RHAYYEPUCOAIQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.45, ALogP 2.42, HBA 6, HBD 1, PSA 83.39, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1N1CCC(O)CC1
InChIKey: RGQAORGLDQFYED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.34, ALogP 3.19, HBA 6, HBD 1, PSA 83.39, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCc2ccccc2C1
InChIKey: GGHBRTYLAGGOTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.49, ALogP 4.03, HBA 5, HBD 0, PSA 63.16, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCC1
InChIKey: ZUZUXSXOGVJVPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.42, ALogP 3.06, HBA 5, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)C/C(C)=N/NC(=O)c2cc3ccccc3cc2O)cc1OC
InChIKey: SRMBOAQKSVKTGG-JVWAILMASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using oligodeoxynucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.51, ALogP 3.42, HBA 6, HBD 3, PSA 109.25, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: NVWRPIGSBGEKRA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.74, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: BXODXEHPCOWZET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.44, HBA 6, HBD 2, PSA 85.37, QED 0.63
Compound (SMILES): CCCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: WPCVYQHINPOSJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 4.83, HBA 6, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: ZTXDXPUMWKTHBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: LRDXVFUDWHNKCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.45, ALogP 4.74, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)OC(C)C)cc3)c2cc1OC
InChIKey: LUKCMJKDYJFFPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: TYIAEQRPJACAIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: WMWSTVYFFWEFCV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: XKVWMAQCLBUICD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.87, ALogP 5, HBA 7, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: UWVMGEHVBNUXHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.89, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: ZYQMWLIENUFZCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: QEKKQKSAUFTIBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: YUHAHDWXHHCLRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.45, ALogP 4.66, HBA 7, HBD 2, PSA 94.6, QED 0.6
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C
InChIKey: IQOOKGNLIGNDSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.47, ALogP 5.05, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)OC(C)C)c(C)c3)c2cc1OC
InChIKey: LULUDEFEHHRYMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.45, ALogP 4.66, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl
InChIKey: WWQBVYHWIFMCBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): COC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C
InChIKey: ZQHKLPSJKXUYOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C
InChIKey: HUNVSJNFAWGLIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCNC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: YNCKOZXQTQUWHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 3.53, HBA 6, HBD 3, PSA 97.4, QED 0.62
Compound (SMILES): CCCCNC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: ZXRPRSOBABQJOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.31, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: VZQBLZOHBSETKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 5.04, HBA 7, HBD 3, PSA 106.63, QED 0.37
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: JRUBCGWWMQRPLB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 418.9, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: QCGQLXYNIITCFY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.35, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3ccc(C)c(Br)c3)c2cc1OC
InChIKey: NSNASZRQVNTUNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.39, ALogP 5.17, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3ccc(NC(=O)OC)c(Cl)c3)c2cc1OC
InChIKey: ZAXLRWMFXIVAJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.96, ALogP 4.93, HBA 8, HBD 2, PSA 97.84, QED 0.43
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1Cl
InChIKey: ZQAYFEZARGPXNS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 5.32, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3ccc(NC(=O)OC)c(C)c3)c2cc1OC
InChIKey: JNGAPGWGASMQDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.59, HBA 8, HBD 2, PSA 97.84, QED 0.46
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1C
InChIKey: KZRULMBNWRZHON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1
InChIKey: OPURPEXJKOYZRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 4.24, HBA 7, HBD 3, PSA 100.64, QED 0.4
Compound (SMILES): CCN(CC)CCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC
InChIKey: FIABMQVFIWDJOZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 463.35, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN(CC)CC)cc23)cc1C
InChIKey: PKPIKMMAVUVWBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.98, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(CC)CC
InChIKey: LTSDWGYIBKCSLV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.43, ALogP 6.17, HBA 6, HBD 1, PSA 59.51, QED 0.3
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OC)c(Cl)c3)ncnc2cc1OCCN(CC)CC
InChIKey: FARPVPMCEBTTDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.04, ALogP 6.1, HBA 8, HBD 2, PSA 97.84, QED 0.26
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(Cl)c3)ncnc2cc1OCCN(CC)CC
InChIKey: AYKHNPBZSPHOJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.07, ALogP 6.49, HBA 8, HBD 2, PSA 97.84, QED 0.23
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(NS(C)(=O)=O)CC1
InChIKey: ALTHSRSODSFAFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.78, ALogP 3.14, HBA 6, HBD 2, PSA 117.58, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CCC(C(=O)NS(C)(=O)=O)CC1
InChIKey: FFCVXBREKNLIIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 590.79, ALogP 2.91, HBA 7, HBD 2, PSA 134.65, QED 0.5
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NN
InChIKey: QQNHWLNCYYWVAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.57, ALogP 2.59, HBA 5, HBD 3, PSA 106.22, QED 0.39
Compound (SMILES): CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NNS(C)(=O)=O
InChIKey: QQNQWKFMZOLZQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor by scatchard plot analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.66, ALogP 2.18, HBA 6, HBD 3, PSA 126.37, QED 0.5
Compound (SMILES): O=C1CS[C@H]2[C@H](O)[C@H](O)[C@H](O)CN12
InChIKey: RHYZHAPAYLRGOC-QMTIVRBISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 205.24, ALogP -2.02, HBA 5, HBD 3, PSA 81, QED 0.43
Compound (SMILES): O=C1CS[C@@H]2[C@H](O)[C@H](O)[C@H](O)CN12
InChIKey: RHYZHAPAYLRGOC-SHUUEZRQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase incubated for 1 hr by colorimetric assay
Measurement: IC50 = 18990 nM (pChEMBL 4.71999979019165)
Descriptors: MW 205.24, ALogP -2.02, HBA 5, HBD 3, PSA 81, QED 0.43
Compound (SMILES): O=C1c2ccccc2S[C@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12
InChIKey: QSTIQBJVDMSSEK-NKIYYHGXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.31, ALogP -0.34, HBA 5, HBD 3, PSA 81, QED 0.6
Compound (SMILES): O=C1c2ccccc2S[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)CN12
InChIKey: QSTIQBJVDMSSEK-WCXZBXRPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase after 1 hr by ELISA plate reader analysis
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 267.31, ALogP -0.34, HBA 5, HBD 3, PSA 81, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cc2ccccc2cc1O
InChIKey: UIBFVDIHIDUSHS-YDZHTSKRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.44, ALogP 4.45, HBA 6, HBD 2, PSA 87.72, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: WSOGVCAFRBSBRE-WFMPWKQPSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition and measured after 20 mins by MALDI-MS methylation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP -2.58, HBA 11, HBD 6, PSA 194.66, QED 0.28
Compound (SMILES): O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1
InChIKey: ZZPWMQUTOYIKOF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.37, ALogP 4.54, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): O=C(CC1COc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HMKUBEVQKKBKBW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.5, ALogP 4.05, HBA 6, HBD 2, PSA 100.1, QED 0.42
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: SWJSEWUYQWCNLL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 571.53, ALogP 4.6, HBA 5, HBD 2, PSA 90.87, QED 0.41
Compound (SMILES): O=C(CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: MENXBAROGHKEFJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 571.53, ALogP 4.21, HBA 5, HBD 2, PSA 90.87, QED 0.42
Compound (SMILES): O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: MCKCMNMEXZQLEV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 571.53, ALogP 4.38, HBA 5, HBD 2, PSA 90.87, QED 0.42
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIKey: BDISLKREUIUNSD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 641.66, ALogP 6.99, HBA 5, HBD 1, PSA 72.96, QED 0.3
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCN1CCN(c2ccncc2)CC1
InChIKey: IDZOADSETDAIJB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 588.56, ALogP 4.23, HBA 6, HBD 1, PSA 85.85, QED 0.42
Compound (SMILES): O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCC2=NCCN2)CC1
InChIKey: QKBWBRTYZJANQL-LFKXIUMZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 577.58, ALogP 5.35, HBA 5, HBD 2, PSA 90.87, QED 0.44
Compound (SMILES): O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIKey: UZWLXQMCFATWND-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 641.67, ALogP 6.77, HBA 5, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccc(C3=NCCN3)cc2)CC1
InChIKey: LJVFUNKIIQVDNX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 625.62, ALogP 5.5, HBA 5, HBD 1, PSA 82.08, QED 0.38
Compound (SMILES): O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@H](CCC2=NCCN2)CC1
InChIKey: FDFXBEALQUEAKZ-UARQTMGISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 577.58, ALogP 5.13, HBA 5, HBD 2, PSA 90.87, QED 0.46