lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CMWSHFQRDBTTGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.53, ALogP 5.2, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZXGVZFWJJZQPQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(F)ccc3o2)c1)C(=O)O
InChIKey: SZSLEUWJFXSNBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccc(F)cc3o2)c1)C(=O)O
InChIKey: APAKBHWQTPHETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cccc(F)c3o2)c1)C(=O)O
InChIKey: QZIOAMSWWCXMEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C(F)(F)F)ccc3o2)c1)C(=O)O
InChIKey: UEIIYFVXACDRDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.53, ALogP 6.56, HBA 6, HBD 1, PSA 85.03, QED 0.21
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(C)ccc3o2)c1)C(=O)O
InChIKey: JHVLXXITSNQNAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc4c(cc3o2)OCO4)c1)C(=O)O
InChIKey: ZJHMLHBLYRTTLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3c(O)cccc3o2)c1)C(=O)O
InChIKey: QCHORGPKCWHJRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(O)ccc3o2)c1)C(=O)O
InChIKey: JBQAOPUCDXXIEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc3c(c2)OCO3)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: LJUBGDUGJBRUJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 504.54, ALogP 5.27, HBA 8, HBD 1, PSA 103.49, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: DFSUAAZDVIJKSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.53, ALogP 5.45, HBA 8, HBD 1, PSA 128.17, QED 0.14
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(S(=O)(=O)OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: KBKQUIVIGOHHPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 4.88, HBA 9, HBD 1, PSA 128.4, QED 0.17
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SXMIDYNDXXPCOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.56, ALogP 5.85, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)cc2C)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: NPCOVXRHNOWSPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(C)c(C)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ISWHVEGYYPFJDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.58, ALogP 6.16, HBA 6, HBD 1, PSA 85.03, QED 0.24
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)cc2F)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: HGYFWXHSYVRIOW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(F)c(F)c2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: MPBHLZVPTIMFPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.51, ALogP 5.82, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccc(O)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CHQISOITIMKMGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.53, ALogP 5.25, HBA 7, HBD 2, PSA 105.26, QED 0.27
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(F)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: FEIXPYZPYIUNRN-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CC[C@@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): CC[C@H](Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZHKNLJLMDFQVHJ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma by GAL4 transactivation assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.56, ALogP 5.55, HBA 7, HBD 1, PSA 94.26, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: GFOAZWUAIWJRDD-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 320.44, ALogP 4.48, HBA 3, HBD 0, PSA 36.26, QED 0.74
Compound (SMILES): C(#Cc1ccc(CN2CCCCC2)cc1)CCN1CCCCC1
InChIKey: TWJSDUFYUPMDGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation treated 10 min before histamine challenge
Measurement: Kd = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 310.49, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from histamine H3 receptor in rat cortical membranes
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): C[C@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.1202 nM (pChEMBL 9.920000076293945)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: AULXVGJBLMFJCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 340.47, ALogP 5.41, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCCC4)ccc3c2)cc1
InChIKey: LOTXDFZYMSSJRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 326.44, ALogP 5.02, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCC4CCNC4)ccc3c2)cc1
InChIKey: ASDHDZRREGFVSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 326.44, ALogP 4.92, HBA 2, HBD 1, PSA 35.82, QED 0.74
Compound (SMILES): CC[C@@H]1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: TUQVPFOSCLENLF-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.5, ALogP 5.8, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4[nH]ncc4c3)c12
InChIKey: YZSXZMHGIYILFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.29, ALogP 2.66, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIKey: UXFJZTSGDOCCSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.83, ALogP 5.15, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: QUMXZLSLZVWESB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.42, ALogP 4.18, HBA 6, HBD 1, PSA 60.04, QED 0.53
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12
InChIKey: XWOBYUGXRJUXJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.41, ALogP 3.57, HBA 7, HBD 1, PSA 72.93, QED 0.53
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccnc4)c3)c12
InChIKey: OSNPLDLPFDTALJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.41, ALogP 3.57, HBA 7, HBD 1, PSA 72.93, QED 0.53
Compound (SMILES): OCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MYVUJYZUPJWAOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.41, ALogP 3.5, HBA 7, HBD 2, PSA 80.27, QED 0.48
Compound (SMILES): COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: JJHHXMMEZIIKRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.43, ALogP 4.16, HBA 7, HBD 1, PSA 69.27, QED 0.46
Compound (SMILES): COCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: RSIUAJHRAOKMFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.49, ALogP 4.17, HBA 8, HBD 1, PSA 78.5, QED 0.34
Compound (SMILES): O=C(O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: QKLWVDQKXUTTEU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.44, ALogP 3.61, HBA 8, HBD 2, PSA 106.57, QED 0.37
Compound (SMILES): COC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: AYUJWVQYAUDNQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.47, ALogP 3.7, HBA 9, HBD 1, PSA 95.57, QED 0.35
Compound (SMILES): NC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MEHRBVQTOVMMDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.46, ALogP 3.01, HBA 8, HBD 2, PSA 112.36, QED 0.38
Compound (SMILES): NCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: JFPGALAHAHQULC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.48, ALogP 3.49, HBA 8, HBD 2, PSA 95.29, QED 0.37
Compound (SMILES): NCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: IGODIYJKZLOCRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.5, ALogP 3.88, HBA 8, HBD 2, PSA 95.29, QED 0.33
Compound (SMILES): NCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: MRDZXMOZCRVRBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.53, ALogP 4.27, HBA 8, HBD 2, PSA 95.29, QED 0.3
Compound (SMILES): CN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: NKAFAOZJYRUFSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.56, ALogP 4.48, HBA 8, HBD 1, PSA 72.51, QED 0.3
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC6CCNCC6)c45)ccc32)c1
InChIKey: FHXTXHDRGUEYSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.54, ALogP 4.28, HBA 8, HBD 2, PSA 81.3, QED 0.37
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCNCC6)c45)ccc32)c1
InChIKey: TVMGXFANDKLGPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 485.57, ALogP 4.53, HBA 8, HBD 2, PSA 81.3, QED 0.34
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CCCNC6)c45)ccc32)c1
InChIKey: APCFVCIEZAMJBU-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.57, ALogP 4.53, HBA 8, HBD 2, PSA 81.3, QED 0.34
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CNCCO6)c45)ccc32)c1
InChIKey: UEJUKJJOSDYORR-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6COCCN6)c45)ccc32)c1
InChIKey: VLYYUZFBTALINK-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.54, ALogP 3.52, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CNCCOC6)c45)ccc32)c1
InChIKey: QIHGEXNGPGTFID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.57, ALogP 3.76, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)cc2Cl)c1
InChIKey: AXXNPLIUJGQSAQ-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 497.96, ALogP 4.35, HBA 8, HBD 2, PSA 81.94, QED 0.36
Compound (SMILES): c1ccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)nc1
InChIKey: GZOONDSECSSONX-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.54, ALogP 2.77, HBA 10, HBD 2, PSA 103.42, QED 0.36
Compound (SMILES): c1cncc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1
InChIKey: QGTJGYUQPVBUGS-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.54, ALogP 2.77, HBA 10, HBD 2, PSA 103.42, QED 0.36
Compound (SMILES): C[C@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: CJHNARCORXPMOD-DVECYGJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.58, ALogP 3.94, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): C[C@@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: CJHNARCORXPMOD-CYFREDJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 483.58, ALogP 3.94, HBA 9, HBD 2, PSA 90.53, QED 0.35
Compound (SMILES): C[C@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: SGYAQGSCPQGXLC-KOSHJBKYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.57, ALogP 4.08, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): C[C@@H](c1cccc(F)c1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21
InChIKey: SGYAQGSCPQGXLC-UUOWRZLLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.57, ALogP 4.08, HBA 9, HBD 2, PSA 90.53, QED 0.33
Compound (SMILES): CC(C)C1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JITCFZZJUPHBRG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 368.52, ALogP 6.04, HBA 2, HBD 0, PSA 27.03, QED 0.55
Compound (SMILES): CC(C)CC1CCCN1CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: RHFSRDCQLJSCGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.55, ALogP 6.43, HBA 2, HBD 0, PSA 27.03, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1
InChIKey: CFEZMRAKKACDRJ-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 356.47, ALogP 4.38, HBA 3, HBD 1, PSA 47.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CF)ccc3c2)cc1
InChIKey: CDUGTNJEBHPKQS-DEOSSOPVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 358.46, ALogP 5.35, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CN(C)[C@@H]1CCN(CCc2ccc3cc(-c4ccc(C#N)cc4)ccc3c2)C1
InChIKey: OSFQTGQOBLQGDK-RUZDIDTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.51, ALogP 4.56, HBA 3, HBD 0, PSA 30.27, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc3cc(CCN4CC[C@@H](O)C4)ccc3c2)cc1
InChIKey: YHMZHAITUOKJPI-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 342.44, ALogP 3.99, HBA 3, HBD 1, PSA 47.26, QED 0.78
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)cs1
InChIKey: ZYESTBRTKPGMTF-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1C
InChIKey: HKRHEFYVMVBQCG-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1
InChIKey: SENJTLMDCKVBAA-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CCc1ccoc1[C@@H](CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: MCQSWTLKUIEWQM-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: WDHCGTYXANMGHV-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.46, ALogP 3.15, HBA 7, HBD 3, PSA 111.88, QED 0.39
Compound (SMILES): CCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: DYCPTIVMRFRWPY-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.51, ALogP 3.93, HBA 7, HBD 3, PSA 111.88, QED 0.32
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(CCCCN2CCOCC2)co1
InChIKey: GOXKLDRNSZHYPN-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.62, ALogP 3.24, HBA 9, HBD 3, PSA 124.35, QED 0.19
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: DGKQQEVYYPCMNE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.49, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): CCC(C)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: QIFFSXAXKXBABE-FQNRMIAFSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.51, ALogP 4.1, HBA 7, HBD 3, PSA 111.88, QED 0.34
Compound (SMILES): CN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: UKTQGMPJPKODML-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 300.41, ALogP 4.48, HBA 2, HBD 0, PSA 27.03, QED 0.71
Compound (SMILES): CCN(CC)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: JPXFWLSXGHUHRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CCCN(C)CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: KRDQHOLRLXIUJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 328.46, ALogP 5.26, HBA 2, HBD 0, PSA 27.03, QED 0.62
Compound (SMILES): CCC(CC)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: SHHCDMLDQIVBPV-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.54, ALogP 4.49, HBA 7, HBD 3, PSA 111.88, QED 0.31
Compound (SMILES): CN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)(C)C
InChIKey: SUSQCVBERBTURJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1
InChIKey: DCVPTCRKYYMBDG-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 439.51, ALogP 3.89, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCC2)co1
InChIKey: JYHUHCFVWDEFFY-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 451.52, ALogP 4.25, HBA 7, HBD 3, PSA 111.88, QED 0.35
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C2CCCCC2)co1
InChIKey: PYRYGTVIJGRYHE-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.55, ALogP 4.64, HBA 7, HBD 3, PSA 111.88, QED 0.33
Compound (SMILES): CCN(CCc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1)C(C)C
InChIKey: NFNZDEVHQMJVQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 342.49, ALogP 5.65, HBA 2, HBD 0, PSA 27.03, QED 0.58
Compound (SMILES): CNC(O)Cc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: PTLOGEFRWHLLST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 302.38, ALogP 3.46, HBA 3, HBD 2, PSA 56.05, QED 0.73
Compound (SMILES): CC(C)c1coc([C@@H](C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIKey: FPOWMMYKRZVTRO-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.46, ALogP 3.32, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1
InChIKey: UYLPYMZAFWHRJL-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.51, ALogP 3.96, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1
InChIKey: WRZQOIBQWPDIJN-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 437.5, ALogP 3.71, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)c1
InChIKey: BRNMYMQVVHGBOR-QHCPKHFHSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.54, ALogP 4.35, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(F)(F)F)c1
InChIKey: VVCVHUHCUBCBGN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.43, ALogP 3.87, HBA 7, HBD 3, PSA 111.88, QED 0.36
Compound (SMILES): COc1cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1COC[C@@H]1CNCCO1
InChIKey: RKYBUDCAJWXFQO-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in insect Sf9 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.57, ALogP 3.52, HBA 10, HBD 2, PSA 99.76, QED 0.31
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccnc4)cc3c21
InChIKey: MZSMIEPPSMSLPK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MK1 after 30 mins by IMAP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.35, ALogP 2.66, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: XDWGEGZDMFHZBL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(N)=O)cs4)cc3c21
InChIKey: KWUIPFPPCDOEOV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MK1 after 30 mins by IMAP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 369.41, ALogP 1.82, HBA 5, HBD 4, PSA 129.97, QED 0.56
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCN(C)C)cs4)cc3c21
InChIKey: QWFFPYQWUWLDBV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MK1 after 30 mins by IMAP assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 440.53, ALogP 2.02, HBA 6, HBD 4, PSA 119.22, QED 0.47
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCCCN(C)C)cs4)cc3c21
InChIKey: AKSNBQWMYMAEMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 30 mins by IMAP assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.56, ALogP 2.41, HBA 6, HBD 4, PSA 119.22, QED 0.41
Compound (SMILES): CC1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21
InChIKey: NYJFJHZAKVGOKW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MK1 after 30 mins by IMAP assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.46, ALogP 0.94, HBA 6, HBD 5, PSA 159.07, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(CN(CCOc2ccc(CCC(=O)O)cc2)c2nc3ccccc3s2)cc1
InChIKey: FDQATLLJBRABRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.65, ALogP 6.7, HBA 5, HBD 1, PSA 62.66, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(OCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)cc1
InChIKey: HSSMYARAMDCPNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 500.54, ALogP 6.42, HBA 5, HBD 1, PSA 62.66, QED 0.27
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: SWTAISDIUOZWOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 246.27, ALogP 3.03, HBA 3, HBD 1, PSA 55.98, QED 0.49
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: LGKPZMXPVFODRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 357.41, ALogP 3.48, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: IEJKCZFVBCODNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 371.44, ALogP 3.87, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: GLDCKTVHDJXJLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 12.08 nM (pChEMBL 7.920000076293945)
Descriptors: MW 385.47, ALogP 4.26, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): C[N+]1(CC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: HMSOUTBGZRPEIN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 372.45, ALogP 3.63, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: OHQUCPYHRDUTKM-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 386.48, ALogP 4.02, HBA 3, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): C[N+]1(CCCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCC1
InChIKey: LTXZRZOBWUSZAK-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.5, ALogP 4.41, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: UUUXBJMYSZSGQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 96.46 nM (pChEMBL 7.019999980926514)
Descriptors: MW 331.38, ALogP 2.95, HBA 4, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: XGMXGLZLJHXKQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 33.87 nM (pChEMBL 7.46999979019165)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: IQHJJVHUYGOXCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 30.51 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.43, ALogP 3.73, HBA 4, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): C[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ANYPXMZOOFVUQB-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 14.95 nM (pChEMBL 7.829999923706055)
Descriptors: MW 346.41, ALogP 3.09, HBA 3, HBD 1, PSA 59.06, QED 0.58
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: ZOBLVFXUVZGOLQ-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 360.44, ALogP 3.48, HBA 3, HBD 1, PSA 59.06, QED 0.57
Compound (SMILES): C[N+](C)(C)CCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: WMFBVALEWVYGQW-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 374.46, ALogP 3.87, HBA 3, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: PHJCUOIBBDUYDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 11.59 nM (pChEMBL 7.940000057220459)
Descriptors: MW 373.46, ALogP 4.12, HBA 4, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CN(C)CCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: DJJQOKWOGCLQDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 119.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=C(CCNCCO)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c13
InChIKey: WJXLVZQCVYZJBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 361.4, ALogP 2.36, HBA 5, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(F)c1
InChIKey: ANBYXDYPKJILHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.73, ALogP 8.18, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(F)cc1
InChIKey: GVMVKUDTCSWOCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.73, ALogP 8.18, HBA 3, HBD 0, PSA 45.91, QED 0.3
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1cccc(Cl)c1
InChIKey: UHNJRKVMGGJKDS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.19, ALogP 8.69, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Oc1ccc(Cl)cc1
InChIKey: OMLGPXXIQYFOSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.19, ALogP 8.69, HBA 3, HBD 0, PSA 45.91, QED 0.29
Compound (SMILES): COc1ccc(Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)cc1
InChIKey: QIERXXZDSLXNAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity at CB2 receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.77, ALogP 8.05, HBA 4, HBD 0, PSA 55.14, QED 0.29