lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(C#Cc2cccnc2)CN2CCC1CC2
InChIKey: VKRKHDCMNQLYKM-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 228.29, ALogP 0.89, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): c1ccc2cc(CC3CN4CCC3CC4)ccc2c1
InChIKey: KRUGZMIVPLKZRZ-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.37, ALogP 3.72, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(C)OC(=O)c1ccc(C2=CN3CCC2CC3)cc1
InChIKey: CZOPPYRFYUBYDM-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 3.32, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(C2=CN3CCC2CC3)cc1
InChIKey: IJLZJMXSMXMVHL-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.53
Compound (SMILES): C1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2
InChIKey: OKNMXSHKBLYYKN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.39, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): C1=C(c2ccc3ccccc3c2)C2CCN1CC2
InChIKey: JKZIHTVDOWOJTC-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C1=C(c2cnc3ccccc3c2)C2CCN1CC2
InChIKey: WNZRVIBSBSVTIR-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 236.32, ALogP 3.3, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): O=C(O)c1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: LDNFVXOBUYWBRQ-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 1.19, HBA 3, HBD 2, PSA 60.77, QED 0.75
Compound (SMILES): Oc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: KIQSHQOQPFUQOO-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 1.2, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): COc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIKey: FASUWNRLMMRQRE-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.33, ALogP 1.5, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): OC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccccc1
InChIKey: OFNRRJIDWMSULE-MERJSTESSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 1.74, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): OC[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIKey: HWUQUHIAKZYZES-FDYHWXHSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: Inhibition of Leishmania mexicana pyruvate kinase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 259.35, ALogP -0.22, HBA 5, HBD 4, PSA 81.95, QED 0.52
Compound (SMILES): CCOC(=O)COc1cc(C(=O)O)c(O)c2ccccc12
InChIKey: JWAJPJVUIOBOOM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 preincubated for 10 mins
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 290.27, ALogP 2.19, HBA 5, HBD 2, PSA 93.06, QED 0.82
Compound (SMILES): C=CCNC(=O)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
InChIKey: MURUPKHJDLTWLD-KBXIAJHMSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei phosphofructokinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.25, ALogP 0.87, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
InChIKey: DQUJBNUUSJXMAB-YRXWBPOGSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei phosphofructokinase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 494.2, ALogP 3.2, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): O=C(NC1CCCCCC1)[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
InChIKey: YGUZZLBTRCUATL-YRXWBPOGSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei phosphofructokinase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 431.36, ALogP 2.41, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): O=C(NC1CCCCCC1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIKey: CQTVQJABMOTZPM-YRXWBPOGSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: Inhibition of Leishmania mexicana pyruvate kinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 368.52, ALogP 1.63, HBA 5, HBD 4, PSA 90.82, QED 0.55
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: OBPWVVSCTGDYDK-LBPRGKRZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.33, ALogP 2.55, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: RNJYLLGTFTYEBJ-NRFANRHFSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 346.43, ALogP 3.77, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN1
InChIKey: KPQFTWZWYZHBAM-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 296.37, ALogP 2.96, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XYEUZJILLQFEJW-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.38, ALogP 1.8, HBA 4, HBD 3, PSA 107.44, QED 0.69
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: MNUYGLBQICJXJG-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 2.5, HBA 4, HBD 3, PSA 93.03, QED 0.62
Compound (SMILES): NCCCC[C@H](N)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: VKUGIDRCESALGF-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.43, ALogP 2.66, HBA 4, HBD 3, PSA 90.37, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: VTMSXGVEMJOFRJ-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 314.34, ALogP 2.01, HBA 4, HBD 3, PSA 101.65, QED 0.73
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: IYYBWKOXCQKLHX-MRXNPFEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): N[C@H](CC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: VTMSXGVEMJOFRJ-OAHLLOKOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 314.34, ALogP 2.01, HBA 4, HBD 3, PSA 101.65, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: MKNOYEISPOGYTN-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.34, ALogP 2.01, HBA 4, HBD 3, PSA 101.65, QED 0.73
Compound (SMILES): N[C@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: BYSBXIPCDJNEBG-MRXNPFEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QHWQEQFCGHLBRH-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 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 313.35, ALogP 3.46, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): COC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: IBGCEAJBKNAHSX-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 342.4, ALogP 2.48, HBA 5, HBD 2, PSA 90.65, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: HPXZNBKBSKPEKV-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.48, ALogP 3.65, HBA 5, HBD 2, PSA 90.65, QED 0.68
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: PKTMQSKBGCPRGD-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.38, ALogP 1.8, HBA 4, HBD 3, PSA 107.44, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: CISOSCVAQZOWSH-KSSFIOAISA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.41, ALogP 3.58, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QTWBKNVNGVYTNZ-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.36, ALogP 2.94, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CNCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: NHTRZYAVJYJLFV-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.39, ALogP 3.2, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: HURMPVDUKQTUQF-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 312.41, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccccc1
InChIKey: AAJUUVKJDXQMDP-VIFPVBQESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 221.26, ALogP 0.22, HBA 3, HBD 3, PSA 98.21, QED 0.66
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(-n2cccc2)cc1
InChIKey: XUUJHPOHRREVET-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 286.33, ALogP 1.01, HBA 4, HBD 3, PSA 103.14, QED 0.74
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: IYYBWKOXCQKLHX-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)nc1
InChIKey: LJOISTVTSQVPGY-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 314.35, ALogP 1.41, HBA 5, HBD 3, PSA 120.33, QED 0.71
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: YWTHXARKKQRUCI-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.34, ALogP 2.61, HBA 4, HBD 3, PSA 101.65, QED 0.73
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: RYHUMGNBCPJDFD-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.38, ALogP 1.81, HBA 3, HBD 3, PSA 98.21, QED 0.73
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIKey: CKEDBZVOBFKCJM-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 313.36, ALogP 2.56, HBA 4, HBD 4, PSA 104.45, QED 0.63
Compound (SMILES): COC(=O)[C@@H](N)CCC(=O)Nc1ccc(N(C)c2ccccc2)cc1
InChIKey: LEMWSOWJXBALNJ-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 2.67, HBA 5, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: BYSBXIPCDJNEBG-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.37, ALogP 2.4, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCCCc2ccccc2)cc1)C(=O)O
InChIKey: NFTAKLODMXBWJT-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.42, ALogP 2.83, HBA 4, HBD 3, PSA 101.65, QED 0.57
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCC(=O)c2ccccc2)cc1)C(=O)O
InChIKey: JXSYVANIFASLIX-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 356.38, ALogP 2.08, HBA 5, HBD 3, PSA 118.72, QED 0.59
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1)C(=O)O
InChIKey: HHPPMARBWOSMFL-BHWOMJMDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.39, ALogP 1.93, HBA 5, HBD 4, PSA 121.88, QED 0.54
Compound (SMILES): COC(=O)[C@@H](N)CCC(=O)Nc1ccc(OC)cc1
InChIKey: WWNJFFYYSVZTPV-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 266.3, ALogP 0.91, HBA 5, HBD 2, PSA 90.65, QED 0.75
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(OC2CCCCC2)cc1
InChIKey: WJMZYSNKMXRPMA-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 319.41, ALogP 1.93, HBA 4, HBD 3, PSA 107.44, QED 0.71
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)NO
InChIKey: LGHRQKLEHUUUHD-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.38, ALogP 1.82, HBA 5, HBD 4, PSA 113.68, QED 0.43
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)CC[C@H](N)C(N)=O)cc2)c1
InChIKey: JZBKUKPJKVOVGL-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 327.38, ALogP 2.32, HBA 4, HBD 3, PSA 107.44, QED 0.72
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)CC[C@H](N)C(N)=O)cc2)cc1
InChIKey: SNPCQHHCCJNFNQ-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 327.38, ALogP 2.32, HBA 4, HBD 3, PSA 107.44, QED 0.72
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C(=O)O
InChIKey: RHEVQSPDLQYXFY-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.42, ALogP 3.4, HBA 5, HBD 3, PSA 106.58, QED 0.56
Compound (SMILES): NC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccc(-c3ccoc3)cc2)cc1
InChIKey: LYOSKDSEWRJQAH-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 379.42, ALogP 3.27, HBA 5, HBD 3, PSA 120.58, QED 0.55
Compound (SMILES): COC(=O)[C@@H](N)CCC(=O)Nc1cccc(OCc2ccccc2)c1
InChIKey: HKTDTEZFAUDEON-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 342.4, ALogP 2.48, HBA 5, HBD 2, PSA 90.65, QED 0.72
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(OCCc2ccccc2)cc1)C(=O)O
InChIKey: LXNLZSBSUTWVJA-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 342.4, ALogP 2.44, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): Cc1ccccc1Oc1ccc(NC(=O)CC[C@H](N)C(N)=O)cc1
InChIKey: UHWCMHMPSGPFGU-HNNXBMFYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 2.32, HBA 4, HBD 3, PSA 107.44, QED 0.72
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCC(=O)O
InChIKey: CYBNCYYJKXKTLF-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 371.39, ALogP 1.73, HBA 5, HBD 4, PSA 130.75, QED 0.53
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCC(=O)O
InChIKey: BFGUATQRAOYSRY-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.42, ALogP 2.12, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIKey: HNLFWLHYCOSXLD-SFHVURJKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.45, ALogP 2.51, HBA 5, HBD 4, PSA 130.75, QED 0.43
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIKey: YAELJSOADOXCDL-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.37, ALogP 3, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NCCO
InChIKey: CFJSXXAIGPCKPJ-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.41, ALogP 1.63, HBA 5, HBD 4, PSA 113.68, QED 0.54
Compound (SMILES): NCCNC(=O)[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZXCLUUNFJWDDPK-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.43, ALogP 1.6, HBA 5, HBD 4, PSA 119.47, QED 0.54
Compound (SMILES): N[C@H](CO)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BNYNWXPQAOLJCE-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 300.36, ALogP 2.52, HBA 4, HBD 3, PSA 84.58, QED 0.73
Compound (SMILES): NC[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YUSYHJFOQGXULG-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 299.37, ALogP 2.48, HBA 4, HBD 3, PSA 90.37, QED 0.73
Compound (SMILES): COC[C@@H](N)CCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: TYYSYXVLDHTIGO-AWEZNQCLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 314.38, ALogP 3.17, HBA 4, HBD 2, PSA 73.58, QED 0.78
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CS(=O)(=O)O
InChIKey: RBIRHCWDVXRVGI-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.42, ALogP 2.41, HBA 5, HBD 3, PSA 118.72, QED 0.62
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1nnc[nH]1
InChIKey: UXGPUPRVWVJSBT-INIZCTEOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 337.38, ALogP 3.02, HBA 5, HBD 3, PSA 105.92, QED 0.61
Compound (SMILES): Nc1nnc(SC[C@@H](N)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIKey: JPXLGOBVNVPEMG-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.54, ALogP 3.75, HBA 8, HBD 3, PSA 116.15, QED 0.46
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)Cn1cccc1
InChIKey: MFFXTUQUIRQOCK-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.43, ALogP 4.03, HBA 4, HBD 2, PSA 69.28, QED 0.65
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CN1C(=O)c2ccccc2C1=O
InChIKey: OYEMYFCDXYVMEY-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 429.48, ALogP 3.82, HBA 5, HBD 2, PSA 101.73, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O
InChIKey: YOYHDDAKAGRLRC-IBGZPJMESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4-h by peptidase assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.48, ALogP 3, HBA 5, HBD 3, PSA 113.09, QED 0.29
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OZBCBUFVJIQFDB-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 410.47, ALogP 4.91, HBA 4, HBD 1, PSA 68.26, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: JANZNJGVOWUOBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.48, ALogP 5.05, HBA 4, HBD 1, PSA 76.22, QED 0.44
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: PAVCLAGPWORXFT-XZOQPEGZSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 499.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: QSXGVLAPMYJGDP-LADGPHEKSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 522.73
Compound (SMILES): COc1ccc([C@@H]2O[C@@]2([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C)cc1
InChIKey: UAPKJWGGDRGCRZ-BJKOFHAPSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 484.76
Compound (SMILES): Cc1ccc([C@@H]2O[C@@]2([Si](C)(C)C)P(=S)(N(C(C)C)C(C)C)N(C(C)C)C(C)C)cc1
InChIKey: NMIADJOHCWODGZ-BJKOFHAPSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 468.76
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: FKWSTDFHAXMAIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: PWCJRVHHEVIVSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.59, ALogP 7.32, HBA 3, HBD 1, PSA 63.33, QED 0.24
Compound (SMILES): CN(CC#Cc1ccc(CC(C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: PXAWWPNIQSYFSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.43, ALogP 3.24, HBA 4, HBD 1, PSA 58.36, QED 0.69
Compound (SMILES): CN(CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: XXDNJZWVKFFOLZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.44, ALogP 3.84, HBA 3, HBD 1, PSA 45.47, QED 0.68
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccccn1
InChIKey: OKCVTMHNLNNNLD-FCHUYYIVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1cccnc1
InChIKey: YDIVGJMBROWTKB-FCHUYYIVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccncc1
InChIKey: QYTYFQWOBHCQNX-FCHUYYIVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 455.73
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1cccs1
InChIKey: NPDCLCBFWVVHJZ-LEWJYISDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.77
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccsc1
InChIKey: ODLMMEHQKSVDKG-LEWJYISDSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 460.77
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: NUFSAZSMSFQENI-YJJPMGAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.36, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-UROCCOEBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C/C=C/c1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: ZDSICGBVBMSSBE-PRSVDJLGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.49, ALogP 5.58, HBA 4, HBD 1, PSA 68.26, QED 0.41
Compound (SMILES): CN(C/C=C/c1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: SGEQJIBDLCPLBU-DORXLWPQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.46, ALogP 4.51, HBA 3, HBD 1, PSA 45.47, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccco1
InChIKey: RCSSSQNDUBFINS-LEWJYISDSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine pancreatic carboxypeptidase A
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 444.7
Compound (SMILES): CC(C)N(C(C)C)P(=S)(N(C(C)C)C(C)C)[C@]1([Si](C)(C)C)O[C@H]1c1ccoc1
InChIKey: VFUBOBBVUZXTQH-LEWJYISDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human carboxypeptidase B
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 444.7
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@H](C(=O)O)n2cccc2)cc1
InChIKey: QPJVYLQOALFBLJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 414.51, ALogP 5.5, HBA 4, HBD 1, PSA 68.26, QED 0.39
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccnc2)cc1
InChIKey: FBTLXMKHTKDMQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.52, ALogP 5.63, HBA 4, HBD 1, PSA 76.22, QED 0.38
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YCJCCXANVWILMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2cccc(-c3ccccc3)c2)cc1
InChIKey: QEVQBINBSHZTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.63, ALogP 7.9, HBA 3, HBD 1, PSA 63.33, QED 0.21
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIKey: OSSJMBVEKCHVPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 425.53, ALogP 6.24, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1
InChIKey: UHNBBKCHPZLRHF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.46, ALogP 3.82, HBA 4, HBD 1, PSA 58.36, QED 0.63
Compound (SMILES): CN(CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccc1
InChIKey: MDNLTAZSVNZLIV-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.47, ALogP 4.43, HBA 3, HBD 1, PSA 45.47, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: HBGMBWWOCFYKFE-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 415.49, ALogP 4.97, HBA 5, HBD 2, PSA 80.29, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: NXIZZTBLFKHJCV-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.49, ALogP 4.61, HBA 5, HBD 2, PSA 80.29, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: FCXQPXFVLDZXHP-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.52, ALogP 4.95, HBA 5, HBD 1, PSA 71.5, QED 0.41
Compound (SMILES): CC(=O)N(Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)Cc1nc(-c2ccccc2)oc1C
InChIKey: QWVMMWLVLYZWJO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactivation assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 4.87, HBA 5, HBD 1, PSA 88.57, QED 0.39
Compound (SMILES): CN1CCc2[nH]c3ccc(CC(=O)[O-])cc3c2C1.[K+]
InChIKey: YJCMGAJNWZVVIG-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 244.29, ALogP 1.78, HBA 2, HBD 2, PSA 56.33, QED 0.85
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3.[K+]
InChIKey: OFTBRNWIVLIFIS-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 320.39, ALogP 3.35, HBA 2, HBD 2, PSA 56.33, QED 0.77
Compound (SMILES): O=C(CCCCn1cc(-c2ccccc2)nn1)NO
InChIKey: ZTCDJRLFCRTGMO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 260.3, ALogP 1.62, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): Oc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1
InChIKey: SXFRRTXXOBPEDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 and [33P-gamma]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.33, ALogP 4.31, HBA 3, HBD 3, PSA 69.14, QED 0.52
Compound (SMILES): O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(CCc1ccccc1)CC3.[K+]
InChIKey: RLHDFPCPRIVLJF-UHFFFAOYSA-M
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase 2
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 334.42, ALogP 3.4, HBA 2, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIKey: FFDSKRABUMIRKW-YRXWBPOGSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei phosphofructokinase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 431.36, ALogP 2.41, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIKey: ILBLKZHRKKHEBC-BDXSIMOUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: Inhibition of Leishmania mexicana pyruvate kinase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 393.44, ALogP 1.33, HBA 7, HBD 4, PSA 133.96, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c([C@@H]2CCN(CCCC(=O)c3ccc(F)cc3)C2)s1
InChIKey: PMIAIKWRXUGRQG-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 427.52, ALogP 5.12, HBA 5, HBD 1, PSA 59.22, QED 0.53
Compound (SMILES): CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc([N+](=O)[O-])cc1
InChIKey: XOXKVAOVWLVYET-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.36, ALogP 3.36, HBA 6, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CCCCCCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: VARRERAPEJSWEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.58, ALogP 4.87, HBA 9, HBD 0, PSA 82, QED 0.33
Compound (SMILES): CCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
InChIKey: QSIATCJESDESEN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.45, ALogP 2.92, HBA 9, HBD 0, PSA 82, QED 0.64
Compound (SMILES): CC(=O)N1CCN(/N=C/c2c(Cl)nc3sccn23)C1=O
InChIKey: HTLFKHNGVHUUCR-AWNIVKPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase type V-S in presence of acetylcholine substrate by chemiluminescent assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 311.75, ALogP 1.67, HBA 6, HBD 0, PSA 70.28, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCN(/N=C/c2c(Cl)nc3sccn23)C1=O
InChIKey: BOTDUEFLEIHSGW-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase type V-S in presence of acetylcholine substrate by chemiluminescent assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 373.83, ALogP 2.96, HBA 6, HBD 0, PSA 70.28, QED 0.66
Compound (SMILES): CC(=O)N1CCN(/N=C/c2c(C)nc3sccn23)C1=O
InChIKey: SAOIUYFLPWFRRT-NTUHNPAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholine esterase type V-S in presence of acetylcholine substrate by chemiluminescent assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 291.34, ALogP 1.32, HBA 6, HBD 0, PSA 70.28, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)c(F)c2)cc1Cl
InChIKey: UZZYYBQJZHAYOH-RUDMXATFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.88, ALogP 5.57, HBA 5, HBD 2, PSA 101.66, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)c(F)c2)cc1F
InChIKey: XMXSWURNSQIXGB-RUDMXATFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.42, ALogP 5.06, HBA 5, HBD 2, PSA 101.66, QED 0.37
Compound (SMILES): CCOC(=O)C(C(C)=O)C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O
InChIKey: JHBSZXNSPBPDEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 425.39, ALogP 3.31, HBA 8, HBD 1, PSA 136.95, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)C[C@H](C)N1C
InChIKey: TZBBCVNTEOGGFB-UJUSGVOUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.38, ALogP 3.54, HBA 5, HBD 2, PSA 64.68, QED 0.37
Compound (SMILES): CC1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)CCN1C
InChIKey: MPTJTMKHNHBQCF-NDENLUEZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E expressed in Sf9 cells-baculovirus system assessed as retinoblastoma susceptibility gene product phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.36, ALogP 3.15, HBA 5, HBD 2, PSA 64.68, QED 0.38