lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1c2ccc(NS(C)(=O)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UHJPUCZKUKNJQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 531.68, ALogP 6.36, HBA 5, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: MDQMXCOFHQWLMI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 545.71, ALogP 6.75, HBA 5, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-UNRZKBSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in CHO cells assessed as inhibition of alpha-MSH-stimulated of cAMP production by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: VAFFHZBDEGTWSE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.73, ALogP 7.14, HBA 5, HBD 2, PSA 99.07, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: PQEQEYNGJZOYGY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 573.76, ALogP 7.53, HBA 5, HBD 2, PSA 99.07, QED 0.3
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCN(CC(C)C)CC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KTWJIKZJTCIIJJ-MVIDNBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in CHO cells assessed as inhibition of alpha-MSH-stimulated of cAMP production by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 594.29, ALogP 5.79, HBA 5, HBD 1, PSA 56.05, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CC)C(C)(C)CCC3(C)C
InChIKey: CFAJJPIHXJNECF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 573.76, ALogP 7.53, HBA 5, HBD 2, PSA 99.07, QED 0.3
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: KBCSJIBLEYAWLZ-GSLIJJQTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 501.09, ALogP 4.91, HBA 4, HBD 1, PSA 52.81, QED 0.61
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)CCC)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZGQVDYPFNQVUGH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 587.79, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CC)C(C)(C)CCC3(C)C
InChIKey: UYVDRZNOCPBVAV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.79, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.28
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2CCC)C(C)(C)CCC3(C)C
InChIKey: KJHJGOYSQXEGLD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 601.81, ALogP 8.31, HBA 5, HBD 2, PSA 99.07, QED 0.26
Compound (SMILES): CN1c2ccc(NS(=O)(=O)Cc3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UXNXFXPRRZLAAT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 607.78, ALogP 7.93, HBA 5, HBD 2, PSA 99.07, QED 0.23
Compound (SMILES): CN1c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZCSCHMBVBAZCEQ-LVZFUZTISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 619.79, ALogP 8.4, HBA 5, HBD 2, PSA 99.07, QED 0.23
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: SLZYVQMHIHSJEZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 593.75, ALogP 7.79, HBA 5, HBD 2, PSA 99.07, QED 0.25
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3F)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DMNPRZRCWXJWCA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: JPJVQVRLRJICIF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1
InChIKey: KTIWCHBAKFOKPK-WYMPLXKRSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.48, ALogP 2.18, HBA 8, HBD 2, PSA 118.2, QED 0.55
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RZTHFCYFRALHHL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 611.74, ALogP 7.92, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): CCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: GZBBPRPARPXAJB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 625.77, ALogP 8.31, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: RAJOVFJSIKUPMV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 639.79, ALogP 8.7, HBA 5, HBD 2, PSA 99.07, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: CGUNKSWFFNINCY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 607.78, ALogP 8.09, HBA 5, HBD 2, PSA 99.07, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)cc1
InChIKey: TVWGCBILLCSIPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 623.78, ALogP 7.79, HBA 6, HBD 2, PSA 108.3, QED 0.23
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: UJXBRDITCXYNQI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: KDDVTGZWRJHBHS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: IELVEKVXXPCGET-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 661.75, ALogP 8.8, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): CCN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: CTSLWDDFJPNHBI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 675.77, ALogP 9.19, HBA 5, HBD 2, PSA 99.07, QED 0.21
Compound (SMILES): CCCN1c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: KCNPAWJKFHWYSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 689.8, ALogP 9.58, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: HCCNVSBVWKFAOW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 729.74, ALogP 9.82, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CC(C)CN1C[C@@H](C(=O)N2CCN(c3c(F)cccc3[C@@H](N)C(C)C)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: AAQQSWWMBVNKIB-WEWMWRJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 515.12, ALogP 5.16, HBA 4, HBD 1, PSA 52.81, QED 0.55
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: FIHASMHGRHRIGK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 643.81, ALogP 8.94, HBA 5, HBD 2, PSA 99.07, QED 0.2
Compound (SMILES): CN1c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZUZYTZXAGUZPBP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXRalpha expressed in EK293 cells assessed as inhibition of 9-cis-retinoic acid-induced transactivation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 669.85, ALogP 9.45, HBA 5, HBD 2, PSA 99.07, QED 0.19
Compound (SMILES): CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C3CCCC3)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: DYZKLCKHTWVRLI-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation by ELISA
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.13, ALogP 5.44, HBA 4, HBD 1, PSA 52.81, QED 0.54
Compound (SMILES): CCn1nc(C)c(Br)c1C(=O)NCC(O)(CC1(C)CCCc2ccccc21)C(F)(F)F
InChIKey: DPCWMMYFTXHIPG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 502.38, ALogP 4.68, HBA 4, HBD 2, PSA 67.15, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: GCRLBLALCUKJDG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.51, ALogP 4.16, HBA 5, HBD 3, PSA 93.17, QED 0.5
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: RDHOUXJDBGOXKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 486.54, ALogP 4.55, HBA 5, HBD 3, PSA 93.17, QED 0.46
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: QXRNZFWAVGCOCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.53, ALogP 4.69, HBA 5, HBD 3, PSA 93.17, QED 0.41
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 162.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in HEK293 cells assessed as inhibition of R5050-induced transcriptional activity by GRE-driven luciferase reporter gene assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): C[C@@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-HXUWFJFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): C[C@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-FQEVSTJZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2C1C1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21
InChIKey: QBIRIYASLUPKQB-CBHLJOAQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: Ki = 1758 nM (pChEMBL 5.75)
Descriptors: MW 414.5, ALogP 2.98, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-LJAQVGFWSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCc2ccccc21
InChIKey: LFTGCGDWACHEGE-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.59, ALogP 3.96, HBA 3, HBD 2, PSA 84.99, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCCN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: LWPQGRUYRXAUBV-OAQYLSRUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.56, ALogP 3, HBA 3, HBD 2, PSA 84.99, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCCc1cc(C(=O)O)n[nH]1
InChIKey: QYPSYPPSHXDFLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 154.17, ALogP 1.06, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)O)n[nH]1
InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced intracellular cAMP production by Flashplate assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 154.17, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCCCc1cc(C(=O)O)n[nH]1
InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 168.2, ALogP 1.45, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CCc1[nH]nc(C(=O)O)c1C
InChIKey: MFNJGDMJKJLUGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 154.17, ALogP 0.98, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1[nH]nc(C(=O)O)c1F
InChIKey: GCCITEYZWDUSEN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 144.1, ALogP 0.56, HBA 2, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): CCc1[nH]nc(C(=O)O)c1F
InChIKey: YHRGYNURXYGNCI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 158.13, ALogP 0.81, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)c1n[nH]c(C2CC2)c1F
InChIKey: HUZXKCFWZDRLJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 170.14, ALogP 1.12, HBA 2, HBD 2, PSA 65.98, QED 0.7
Compound (SMILES): CCCCc1[nH]nc(C(=O)O)c1F
InChIKey: XEOROSAMECCMBW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 186.19, ALogP 1.59, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1[nH]nc(C(=O)O)c1Cl
InChIKey: FWSYEYQXPSSQMV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 160.56, ALogP 1.07, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): CCCCc1[nH]nc(C(=O)O)c1Br
InChIKey: OAQYEJMWZZYVGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.09, ALogP 2.21, HBA 2, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): c1cc(-c2nnn[nH]2)n[nH]1
InChIKey: ZKKOBFZVLCTUJW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 136.12, ALogP -0.41, HBA 4, HBD 2, PSA 83.14, QED 0.56
Compound (SMILES): Cc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: WATUROZKWWQBIB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 150.15, ALogP -0.1, HBA 4, HBD 2, PSA 83.14, QED 0.59
Compound (SMILES): CCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: FQGVBFKPIPPKKG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 178.2, ALogP 0.54, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): CC(C)c1cc(-c2nnn[nH]2)n[nH]1
InChIKey: HEPHDXKADNILNS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 178.2, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): c1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: YVHLABWFQBTHDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 176.18, ALogP 0.47, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): CCCCc1cc(-c2nnn[nH]2)n[nH]1
InChIKey: QNAMAHPSRMVTQM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 192.23, ALogP 0.93, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: ZYFGAKOCORYXGO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 168.13, ALogP 0.04, HBA 4, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): CCc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: FEFHEDFJDBRZPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 182.16, ALogP 0.29, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): Fc1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: IALMENDAOFEPFH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 194.17, ALogP 0.61, HBA 4, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): CCCCc1[nH]nc(-c2nnn[nH]2)c1F
InChIKey: YFEIFJKYDFKYSN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 210.22, ALogP 1.07, HBA 4, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCCC1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NDGYHTJSFXYWDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE by Ellman's method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 506.69, ALogP 7.19, HBA 5, HBD 2, PSA 66.91, QED 0.22
Compound (SMILES): O=C(NCCNc1c2c(nc3ccccc13)CCCC2)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WLFOCPXAEKVJHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE by Ellman's method
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 536.68, ALogP 4.3, HBA 6, HBD 4, PSA 108.04, QED 0.2
Compound (SMILES): c1ccc2c(NCCOCCOCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: YIEHIIKZXHJHAT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE by Ellman's method
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 510.68, ALogP 6.1, HBA 6, HBD 2, PSA 68.3, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)CCC[C@H]1c1ccccc1
InChIKey: FFKJRZZAQCOLKI-SVBPBHIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 575.71, ALogP 4.67, HBA 5, HBD 2, PSA 111.29, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](c2ccccc2)N(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: PORPTQSGGWNOJX-KAYWLYCHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 515.66, ALogP 4.74, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@H]1CC[C@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-HOFKKMOUSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 6626 nM (pChEMBL 5.179999828338623)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-YIXXDRMTSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: CLPPWVGSNJNGGK-XNMGPUDCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: GKEYVYYYUKUCAC-LEAFIULHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.69, ALogP 4.44, HBA 3, HBD 2, PSA 84.99, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: ANPOMVNSKAJOBS-AOYPEHQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TUXVCNZWFXHVRY-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YOTPJQUOGGWKAG-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CL receptor in RAMP1 membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCCC2)n1
InChIKey: ZMPSLQHVIXWVTO-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 378.86, ALogP 2.67, HBA 8, HBD 3, PSA 95.43, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: DSLSXSSYABXXSB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1
InChIKey: XDVVBLXWYYYPSQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: IYWLOUCQMHQNNE-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 392.89, ALogP 3.06, HBA 8, HBD 3, PSA 95.43, QED 0.63
Compound (SMILES): CC(C)=CCCC(C)CCO
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 156.27, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): COC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: PKVMVSXITBYXTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 678.77, ALogP 6.3, HBA 8, HBD 0, PSA 84.74, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)O)sc4cc(F)ccc34)CC2)C1
InChIKey: CFZCFOFWXVKOIN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 664.75, ALogP 6.21, HBA 7, HBD 1, PSA 95.74, QED 0.23
Compound (SMILES): CCNC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: BWVAZLGDVQMTSE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 691.82, ALogP 6.26, HBA 7, HBD 1, PSA 87.54, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)NCCN)sc4cc(F)ccc34)CC2)C1
InChIKey: RYGMHJYKQHAHIH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 706.83, ALogP 5.2, HBA 8, HBD 2, PSA 113.56, QED 0.22
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CCCN2CCC(c3c(C(=O)NCCN4CCOCC4)sc4cc(F)ccc34)CC2)C1
InChIKey: ZKSYZVAXPFGQBT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 776.92, ALogP 5.57, HBA 9, HBD 1, PSA 100.01, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(-c5ccc(C(F)(F)F)cc5)c5c4CCN(S(C)(=O)=O)C5)CC3)c2c1
InChIKey: QLBHJVCZLIUVQG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 673.76, ALogP 4.79, HBA 8, HBD 2, PSA 120.76, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cccnc34)CC2)C1
InChIKey: XQKJWWXESWDJAL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIKey: DPSNPRPBLILKPY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cnccc34)CC2)C1
InChIKey: SSRUZZUZDVMXFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIKey: CWZXXCKXNWRADB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.68, ALogP 4, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(c3c[nH]c4ccncc34)CC2)C1
InChIKey: JCPYLQMDIBMVPM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 613.58, ALogP 3.75, HBA 7, HBD 2, PSA 107.35, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(c3c[nH]c4cc[n+]([O-])cc34)CC2)C1
InChIKey: WVPCXYIDNYFRBJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells by invariant chain degradation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 618.68, ALogP 3.24, HBA 7, HBD 2, PSA 121.4, QED 0.24
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-UFYCRDLUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BFIKQYQPKFNDJQ-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZNHVIJAGMFQGMS-IHPCNDPISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
InChIKey: SKDRZSHABLSPEY-PSWFKFNGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.42, ALogP 1.22, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): C[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIKey: BKZNLTGYHSYTIZ-YRJIXQRISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.48, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: DBPRQFOGZMRFRJ-GIOUXUJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.44, ALogP 3.19, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): C[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: KNWLGOHITUGUED-HKLFFYFNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.47, ALogP 2.83, HBA 5, HBD 1, PSA 76.52, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-MHZKCTCGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78