lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccnc1)c1c[nH]c2ccccc12
InChIKey: QFXNHHVIBNIDBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: GVXVZXDPRNGAOE-ZCFXJLACSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 408.49, ALogP 5.64, HBA 5, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1c2c(c3ccccc31)CCNCC2
InChIKey: HIMHWHBLSFUPSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.41, ALogP 2.71, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1c2c(c3ccccc31)CCNCC2
InChIKey: KWHMREXWEQGZAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1c2c(c3ccccc31)CCNCC2
InChIKey: BYPFBKVIRCYPNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1c2c(c3ccccc31)CCNCC2
InChIKey: HOHNAGJYNISMAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)c1
InChIKey: LSLKOXJCZQBMMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 340.45, ALogP 2.87, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)cc1
InChIKey: LXDIYGJJOWTGAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 340.45, ALogP 2.87, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCCC1
InChIKey: DGRRONUEGQIKCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 286.38, ALogP 2.38, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: CUMHESHKEAHQDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 328.37, ALogP 3.2, HBA 4, HBD 0, PSA 44, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIKey: QAPZHHJLCVNDMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 265.31, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIKey: UPHYFQLVSIFNMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2cccc(F)c2)C(=O)c2ccccc21
InChIKey: CJQJPGUNGNGXFJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: ZESXPHCAYFMFFU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Oc1ccc(CC(O)C(O)Cc2ccc(O)c(O)c2)cc1O
InChIKey: NEJYQCJBOMEZJH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of phospholipase A2
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.31, ALogP 1.02, HBA 6, HBD 6, PSA 121.38, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: UQCXFCLQZQXAFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.54, ALogP 5.91, HBA 6, HBD 2, PSA 87.83, QED 0.33
Compound (SMILES): O=C(O)c1ccc(CCN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: FRDXADDOEBJNOD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.57, ALogP 5.95, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: UGEPDKKVEJHVMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.51, ALogP 5.52, HBA 6, HBD 2, PSA 87.83, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: MERNBUIIDBIGFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.57, ALogP 6.3, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(F)ccc1C
InChIKey: WZAIWTPZFGYJLI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.56, ALogP 6.82, HBA 3, HBD 1, PSA 34.15, QED 0.48
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(-c2ccccc2)ccc1C
InChIKey: JXDQPXYLQYYEJS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.66, ALogP 8.35, HBA 3, HBD 1, PSA 34.15, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(C)ccc1C
InChIKey: MYPDFKCKAILAMW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.59, ALogP 6.99, HBA 3, HBD 1, PSA 34.15, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(OC)ccc1C
InChIKey: FTCMUWROYDNZCB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 430.59, ALogP 6.69, HBA 4, HBD 1, PSA 43.38, QED 0.45
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2c1CCNC2
InChIKey: MKYCRVIUKFCFNX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.02, ALogP 4.11, HBA 4, HBD 3, PSA 95.79, QED 0.35
Compound (SMILES): Cc1ccc2c(N/C(=N\C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2n1
InChIKey: GFEGAIGQDNEYPL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.01, ALogP 5.32, HBA 4, HBD 2, PSA 96.65, QED 0.29
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1C(F)(F)F
InChIKey: UUZZLCYPNZLHCX-VHWJNRFISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: PKVNQQPGIAQMEH-AACLIANESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.43, ALogP 1.38, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KTNUSPOEGQOANN-AACLIANESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 400.45, ALogP 1.35, HBA 6, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]21
InChIKey: UYQNNFAASIIDEZ-KISBBLTOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.42, ALogP 0.27, HBA 5, HBD 2, PSA 102.46, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1c2c(c3ccccc31)CCNCC2
InChIKey: CCAVKHAOUJAWHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.42, ALogP 3.59, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)n1c2c(c3ccccc31)CCNCC2
InChIKey: PGWJLYFTXTXCRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.42, ALogP 3.59, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2c(Cl)cccc2c1)n1c2c(c3ccccc31)CCNCC2
InChIKey: TUTVJSZDRKLJLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.93, ALogP 4.37, HBA 4, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): COc1ccccc1S(=O)(=O)n1c2c(c3ccccc31)CCNCC2
InChIKey: PBVVAYNTOZMIGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)cc1
InChIKey: OBLRVYFAEFJDHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: ZUWUBMKCDVTZBY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: DZUGAZHAFJXQRX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: WVFAPACCMZDWDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: IGUKOSPEPNPPPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 290.32, ALogP 3.02, HBA 3, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: HRFCPNCQXXACCZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.34, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: VMTIXWPLQVGINM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.34, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-ZGUVBZSNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV NS5B-mediated RNA synthesis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: NNHHNGXLAAEJGV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.38, ALogP 4.09, HBA 5, HBD 0, PSA 47.73, QED 0.68
Compound (SMILES): COc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ZJXVOPCDMXSVJP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibitory concentration against phosphodiesterase 2 from rat kidney
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 0.09, HBA 6, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1
InChIKey: FBKXJTAKEXAHEW-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.58, ALogP 6.44, HBA 6, HBD 2, PSA 87.83, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1
InChIKey: WDBBNVZIKZPJOA-LGKQTMLJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.61, ALogP 6.48, HBA 6, HBD 2, PSA 87.83, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4)cc2)C3)cc1
InChIKey: SOBBPXNTLJAPSJ-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.53, ALogP 5.78, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(C(F)(F)F)ccc1C
InChIKey: YATHWQCIZADVLH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.56, ALogP 7.7, HBA 3, HBD 1, PSA 34.15, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(O)ccc1C
InChIKey: MTDFQMYFYJEABK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 6.39, HBA 4, HBD 2, PSA 54.38, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(CO)ccc1C
InChIKey: ZPQBDCPWRMYVJM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.59, ALogP 6.17, HBA 4, HBD 2, PSA 54.38, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccc(OC)cc1C
InChIKey: PFTUGVBKBQEBBR-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 430.59, ALogP 6.69, HBA 4, HBD 1, PSA 43.38, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: BGLCIHCEHAKYPZ-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 385.44, ALogP 0.53, HBA 5, HBD 2, PSA 88.47, QED 0.77
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(=O)NC4CC4)cc3)C[C@@H]21
InChIKey: RJBQZELNMCCKGD-DSJBJITLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.48, ALogP 1.07, HBA 5, HBD 2, PSA 88.47, QED 0.73
Compound (SMILES): N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RDCOILYSFOFPMK-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1c(Cl)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XKINFADDUXLVQO-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C=CC(C)(C)O2
InChIKey: CVMUWVCGBFJJFI-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: BAZVSMNPJJMILC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 295.77, ALogP 2.92, HBA 5, HBD 1, PSA 60.17, QED 0.94
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1
InChIKey: QRHZWNUTPGHNKT-OVCLIPMQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 272.26, ALogP 1.57, HBA 5, HBD 4, PSA 102.15, QED 0.39
Compound (SMILES): C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIKey: BUMPFXRZUYYODO-QRPMWFLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.2, ALogP -0.46, HBA 13, HBD 6, PSA 258.9, QED 0.14
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCNCC3)c1
InChIKey: YMBZXDHHTHRQGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C)CC3)c1
InChIKey: LSWLSIMHPAPJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.47, ALogP 2.92, HBA 5, HBD 0, PSA 51.54, QED 0.71
Compound (SMILES): CCN1CCc2c(n(S(=O)(=O)c3cccc(OC)c3)c3ccccc23)CC1
InChIKey: UJXLHMKOTJUCKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.5, ALogP 3.31, HBA 5, HBD 0, PSA 51.54, QED 0.69
Compound (SMILES): CCCN1CCc2c(n(S(=O)(=O)c3cccc(OC)c3)c3ccccc23)CC1
InChIKey: QVEPNFFWJPQTIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.53, ALogP 3.7, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C(C)C)CC3)c1
InChIKey: LDRACNRXCQNYIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 398.53, ALogP 3.7, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): NCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: YJPUATSIKWOSST-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 256.31, ALogP 2.16, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: MYYMUYDGAPLQDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.81, ALogP 4.58, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CCCC1(CCC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: CISKBKRHBBMINT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 5.37, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C=CCC1(CC=C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: GRVWLLVMUNRHOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 351.83, ALogP 4.92, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1c2ccccc2C2(CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: SULQASZPSYYHOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.8, ALogP 4.34, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1c2ccccc2C2(CCCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: LVSVYVOATDLEBG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.82, ALogP 4.73, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: LQFDUJAEJSSHJU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.38, ALogP 3.8, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): c1ccc2sc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: MJLBZFXLDHOOMN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.45, ALogP 4.56, HBA 5, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): c1ccc2[nH]c(Oc3ccc(OCCN4CCCC4)cc3)nc2c1
InChIKey: ZBHRRRVHULNSNN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.4, ALogP 3.83, HBA 4, HBD 1, PSA 50.38, QED 0.75
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: ZIQGASWXUSSORV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.41, ALogP 4.48, HBA 5, HBD 0, PSA 47.73, QED 0.66
Compound (SMILES): c1ccc2sc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: ZFOMZVAPHUXJNT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 354.48, ALogP 4.95, HBA 5, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): c1ccc2[nH]c(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: CISXJTCZYBKDPY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.42, ALogP 4.22, HBA 4, HBD 1, PSA 50.38, QED 0.73
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(Cl)cc4)cc2)C3)cc1
InChIKey: YNEHXDKZAIYITC-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.98, ALogP 6.44, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4Cl)cc2)C3)cc1
InChIKey: XAVYYOSTYICIOH-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.98, ALogP 6.44, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(F)cc4)cc2)C3)cc1
InChIKey: NCVCJZUMHKOBJH-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.52, ALogP 5.92, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4F)cc2)C3)cc1
InChIKey: UMIHWGFZSGUCOQ-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.52, ALogP 5.92, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(OC)ccc1OC
InChIKey: XQBDIMHUECOUFT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.59, ALogP 6.39, HBA 5, HBD 1, PSA 52.61, QED 0.43
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(OC)ccc1Cl
InChIKey: MYBYEJZMCZJKTH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.01, ALogP 7.03, HBA 4, HBD 1, PSA 43.38, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(OC)ccc1-c1ccccc1
InChIKey: NNLBMSQVKKQKCE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 8.05, HBA 4, HBD 1, PSA 43.38, QED 0.27
Compound (SMILES): CCc1ccccc1NC1CCCc2nc(-c3c(CC)cccc3CC)cc(OC)c21
InChIKey: APBBOOMZHRZQBM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.59, ALogP 6.93, HBA 3, HBD 1, PSA 34.15, QED 0.45
Compound (SMILES): N#Cc1c(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cccc1C(F)(F)F
InChIKey: RTTZWLYGYUQZCZ-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#Cc1cccc(F)c1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CLPMLRHDUWYGIQ-YUYGLALOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HZASUXUBHSYMSK-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIQRUXFNSZAJGP-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1
InChIKey: PBHHRZWVZDTWDB-KEKNWZKVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 458.6, ALogP 3.35, HBA 5, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: LFFXCAIUGVSUKR-LBAQZLPGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.57, ALogP 3.26, HBA 4, HBD 3, PSA 112.57, QED 0.43
Compound (SMILES): COC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: SZCTXKIVJORGPF-JQDMVOQTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.65, ALogP 3.59, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIKey: RBJNNOANVBIZFR-ROHOOUGSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig erythrocyte mu-calpain by fluorometric assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 482.62, ALogP 3.51, HBA 4, HBD 3, PSA 112.57, QED 0.42
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(Cc2ccccc2)CC3)c1
InChIKey: ZYVDXERBKRTATC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 446.57, ALogP 4.49, HBA 5, HBD 0, PSA 51.54, QED 0.45
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(CCc2ccccc2)CC3)c1
InChIKey: ZDTBJKAQUOZWHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.6, ALogP 4.53, HBA 5, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C2CCCC2)CC3)c1
InChIKey: DNSDKZXHZNZLGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.57, ALogP 4.23, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(C2CCCCC2)CC3)c1
InChIKey: JTKPMTBPHUHLSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.59, ALogP 4.62, HBA 5, HBD 0, PSA 51.54, QED 0.6
Compound (SMILES): CN(C)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ASHHMEGJIZDFLF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.46, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(CCCN(C)Cc1ccccc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VACSLRDYGFIFFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.55, ALogP 4.87, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CN(CCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AQUFZQXMMZRQKV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.52, ALogP 3.54, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): CN(CCCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BJGDJZUAZOSFJQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.55, ALogP 3.93, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: FDHFECVDHUHCKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.43, ALogP 4.58, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): C=CCC1(CC=C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: LWVMIHIZKWWHHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.4, ALogP 4.14, HBA 3, HBD 0, PSA 61.17, QED 0.61
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccccc3C3(CCCC3)C2=O)cc1
InChIKey: GCJCTNHZCFBRHN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 316.36, ALogP 3.56, HBA 3, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccccc3C3(CCCCC3)C2=O)cc1
InChIKey: LSUMFQLLYPMCFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 330.39, ALogP 3.95, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): O=C(Nc1cnccn1)/C(=C/c1cccs1)c1ccccc1
InChIKey: VQHRYNOCPAXJQV-RVDMUPIBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 26010 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.38, ALogP 3.72, HBA 4, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIKey: RUOSQGLZVMYCMI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.43, ALogP 4.87, HBA 5, HBD 0, PSA 47.73, QED 0.63
Compound (SMILES): c1ccc2sc(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIKey: JDZUDVCYJPNUKO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 368.5, ALogP 5.34, HBA 5, HBD 0, PSA 34.59, QED 0.59
Compound (SMILES): c1ccc2[nH]c(Oc3ccc(OCCN4CCCCCC4)cc3)nc2c1
InChIKey: ZDSPTXNJRKVNMY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.45, ALogP 4.61, HBA 4, HBD 1, PSA 50.38, QED 0.7
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: NVSWCWWHQRVUDU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.38, ALogP 3.33, HBA 6, HBD 0, PSA 56.96, QED 0.69
Compound (SMILES): c1ccc2sc(Oc3ccc(OCCN4CCOCC4)cc3)nc2c1
InChIKey: XHNDRMFJEUDOIJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.45, ALogP 3.8, HBA 6, HBD 0, PSA 43.82, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: Tyrosine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P07101
Assay: Inhibition of tyrosine hydroxylase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: AXAJOTXUFNUVRQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.43, ALogP 4.87, HBA 5, HBD 0, PSA 47.73, QED 0.57
Compound (SMILES): c1ccc2sc(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: PWXUWRGUUIWKNG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.5, ALogP 5.34, HBA 5, HBD 0, PSA 34.59, QED 0.53
Compound (SMILES): c1ccc2[nH]c(Oc3ccc(OCCCN4CCCCC4)cc3)nc2c1
InChIKey: ODJODTWJYGPSFX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.45, ALogP 4.61, HBA 4, HBD 1, PSA 50.38, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(N[C@H]3C[C@H]4CC[C@@H](C3)N4Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: HPFZIFRSQYBQJS-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.56, ALogP 5.79, HBA 5, HBD 2, PSA 71.03, QED 0.45