lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: GBLFATMXGLLWEJ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 361.67, ALogP 3.82, HBA 2, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: MKSFUXOJCOJNHT-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.12, ALogP 3.93, HBA 2, HBD 3, PSA 86.63, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: SXKDWUJEAIHWOU-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 413.21, ALogP 4.32, HBA 2, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(Cl)c3)C2)n1C
InChIKey: LCSARSYDEHXRBQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.98, ALogP 4.19, HBA 7, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(F)cc3)C2)n1C
InChIKey: QLOCSQXNJJSRQH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: XTWPUBVVNIJMOQ-KVBYWJEESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 741.94, ALogP 3.95, HBA 8, HBD 6, PSA 198.09, QED 0.06
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: BEOJGBMJLYVUHG-IGMOWHQGSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 767.97, ALogP 4.93, HBA 8, HBD 6, PSA 189.64, QED 0.05
Compound (SMILES): CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CCc1ccccn1
InChIKey: KGRSUMUKTYCXCP-IGMOWHQGSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 751.97, ALogP 5.22, HBA 7, HBD 5, PSA 169.41, QED 0.06
Compound (SMILES): CCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(C)CCc1ccccn1
InChIKey: DVGMHJCTTBZAAP-RHNUXINZSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat recombinant GGTase-1 by SDS-PAGE end point assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 695.91, ALogP 4.53, HBA 7, HBD 5, PSA 152.34, QED 0.08
Compound (SMILES): CCCCC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C
InChIKey: FDFYIDPGADEJDC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 364.49, ALogP 5.1, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: JTPBHSOTKJMPKR-MHECFPHRSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.48, ALogP 5.22, HBA 2, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: RNXXIKOZHJKKPF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.44, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCN(c1ccccc1)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: RZKSCIPGCFHGQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 5.69, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CC1CC(N(c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: BHBDWYPJWSZZNQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.61, ALogP 6.06, HBA 3, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccccc3)s2)ccc1OCC(=O)O
InChIKey: YRNQWYXSILXVHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 5.83, HBA 5, HBD 1, PSA 68.65, QED 0.38
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIKey: OFTWMOQKNGINIU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 583.71, ALogP 9.16, HBA 5, HBD 1, PSA 68.65, QED 0.17
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: JSYOXBHBSASSPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 500.4, ALogP 7.13, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): COc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2-c2ccccc2)cc1
InChIKey: KDKFINPXKUDKGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.54, ALogP 5.84, HBA 6, HBD 1, PSA 77.88, QED 0.34
Compound (SMILES): Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
InChIKey: VFGQSLLSHJIIRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.96, ALogP 6.48, HBA 5, HBD 1, PSA 68.65, QED 0.32
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: DNHZIQUHIDDATB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 558.51, ALogP 6.44, HBA 8, HBD 1, PSA 113.14, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(OC(C)C)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: HGCSAPWXXIVITD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.5, ALogP 5.84, HBA 9, HBD 1, PSA 126.03, QED 0.24
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: YJQWSGKPHYWIRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.53, ALogP 5.49, HBA 9, HBD 1, PSA 116.38, QED 0.26
Compound (SMILES): Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIKey: ARDLYEQBIROAPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 586.52, ALogP 4.88, HBA 10, HBD 1, PSA 129.27, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IJCBNBDKWAVXDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.51, ALogP 6.55, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIKey: QMEBNHIMOFJSKX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.59, ALogP 5.77, HBA 7, HBD 3, PSA 96.24, QED 0.26
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)c1
InChIKey: YTRJTOGKRDTLFL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.5, ALogP 4.92, HBA 7, HBD 3, PSA 120.03, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: FCRHJSNRFAAYQD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 527.59, ALogP 6.84, HBA 7, HBD 3, PSA 105.47, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: KBJXRDRSJYXVAN-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.67, ALogP 4.84, HBA 2, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: MYPUIEKDQLXUBZ-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.12, ALogP 4.95, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: RMLZTVFBOSBQAP-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.22, ALogP 5.2, HBA 2, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: OMTCUGCCALSKMD-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.11, ALogP 5.97, HBA 2, HBD 3, PSA 86.63, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIKey: YROQMGWPYLHAEU-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.25, ALogP 3.19, HBA 2, HBD 2, PSA 77.84, QED 0.84
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(F)c3)C2)n1C
InChIKey: JEBLLBOUXXZBPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.52, ALogP 3.67, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): CC1CC(N(C(=O)c2ccccc2)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: CJIMPNHZPWPCSQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 446.55, ALogP 6.51, HBA 2, HBD 0, PSA 40.62, QED 0.36
Compound (SMILES): CCCCC(=O)N(c1ccccc1)C1CC(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: ZNIFAUWONSYYQK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.56, ALogP 6.39, HBA 2, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CC1CC(N(C(=O)CCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: SKMCUINBBWXWBC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.52, ALogP 5.06, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): CC1CC(N(C(=O)CCC(=O)ON)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: MOEYRVBZDCNRBW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.53, ALogP 4.4, HBA 5, HBD 1, PSA 92.94, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PLOUFGOBNWEUKH-KPOWHJOJSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1505.71
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PGPFTMQTSYTLDA-DLJNYFPNSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1519.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: RHIVRXXGSLCCSN-ZCACALRSSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1533.77
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC/C=C\CCCCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: QRLDNSLWJJNXJK-HKPZMUCZSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1519.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC=CCCCCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PDKIETSEQZYKOL-BQPFXBDWSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1533.77
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC/C=C\CCCCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: ZVYVOQMTLAQSKZ-GCEQCKEXSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1547.79
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CCCCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: STWNJYLRGSUZQG-XQGZVWEPSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1561.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCCC/C=C\CCCCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: QRVGMHIGVMSALM-DDEQOIAASA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1575.85
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC=CCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: UAMGOHLSLCJOPT-FTCRLQBRSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1431.63
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: KRSZVJCQUJOWSC-BBGGNIJGSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1445.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: JIZYAXGHZZFSCD-DPPGXSECSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1487.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: JAQADUPVANHTHB-RNRWQAIHSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1501.77
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QJKNQQXLBIFWAL-CWIWRZDUSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 966.01, ALogP -3.78, HBA 14, HBD 11, PSA 387.89, QED 0.04
Compound (SMILES): C=CCN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC=C)CC(N)=O)[C@@H](C)O)C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: OSQCPXSSOGUYCQ-QVWKCIQLSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1421.55
Compound (SMILES): C=CCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN(CC=C)C(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O
InChIKey: YEFLSXYQOZLPPU-KNCIUDARSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1389.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC=CCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: WPYFTCBULGWPPS-KNCIUDARSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 1389.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC=CCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PLFHWWNZXYCCHT-URCRVWOGSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 1393.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C/C=C\CN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: YJDSGGXAPJWJFX-BENMLQHYSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1361.5
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC/C=C\CN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PEGYIFHILFOQSL-PMWVYIFSSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1375.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: GSGPPHBHWFQLIZ-BTYMWYMGSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1417.61
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC=CCCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VDFASDBUKPESAG-ZDAPPORESA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1463.63
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCC/C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: ZYJHEJGZCGAANK-WVIVPMCYSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1491.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC/C=C/CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VEHHKZGIRIYIRS-KURKCAJBSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1505.71
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)CN(C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VQPFYTIDNQOANQ-DLJNYFPNSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1519.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: VUSKBKKHKZCGNR-ILBTZCCYSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1459.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC/C=C\CCCCCCN(CC(N)=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: NQYMSTVZQWJSBY-UEQANLJCSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1473.71
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CC=CCCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: GANRFVWPNATJBO-FTCRLQBRSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 1431.63
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCC/C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: CZSLNDKJXVKYHO-ILBTZCCYSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1459.69
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCC/C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: UPELRNWKEZCUGW-UEQANLJCSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1473.72
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C(=O)[C@@H]2CCCN2C(=O)CCCCNC(=S)Nc2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)CCCCC/C=C\CCCCCCN(CC(=O)N[C@@H](CCC(=O)O)C(N)=O)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: PUVYXWFTUVDYSF-DPPGXSECSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to ubiquitin E2 variant domain of human Tsg101 by fluorescent anisotropy
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1487.74
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)cc2)cc1
InChIKey: QZSGKXCNSCIVBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.98, ALogP 6.49, HBA 6, HBD 1, PSA 77.88, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CVBAJVGHQQXFDA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: SUWPKRLNGSVPRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccccc2C(F)(F)F)cc1
InChIKey: BWQDIAYCQZUIAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(OCC(=O)O)c3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QOKKEHLPZCUUEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.51, ALogP 6.55, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccccc3OCC(=O)O)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JRKVGPRKUZSKJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.51, ALogP 6.55, HBA 6, HBD 1, PSA 77.88, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OC(C)(C)C(=O)O)cc3)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWOWFTSWXFWSEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.56, ALogP 7.33, HBA 6, HBD 1, PSA 77.88, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: NEXJVWBTDAZXEA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 453.48, ALogP 5.19, HBA 6, HBD 3, PSA 96.24, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: TUIHAHCAVNUBKD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 469.94, ALogP 5.7, HBA 6, HBD 3, PSA 96.24, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1
InChIKey: YTPJVDXBMAVUCE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 after 1 hr
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.52, ALogP 5.36, HBA 6, HBD 3, PSA 96.24, QED 0.32
Compound (SMILES): COc1ccc(C(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: UXPCDTWZCIGRAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 326.35, ALogP 2.95, HBA 5, HBD 0, PSA 61.83, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(Cl)cc1)C2
InChIKey: ORCABDYHKMFFSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.77, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(N(C)C)cc1)C2
InChIKey: MCBGZCURPSBHQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 339.39, ALogP 3.01, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccccc1)C2
InChIKey: MBPDTIPFHQRJDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 296.32, ALogP 2.94, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1OC
InChIKey: KRKPKRZYAMBZCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.37, ALogP 2.96, HBA 6, HBD 0, PSA 71.06, QED 0.59
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CNc2ccccc2)cc1
InChIKey: DYJNOLLGEXZJJC-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.24, ALogP 3.53, HBA 2, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(COc2ccccc2)cc1
InChIKey: JSDRUQSMSCBURT-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.22, ALogP 3.49, HBA 2, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: WVGSDCFPLKZTPT-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.28, ALogP 2.71, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): O=C(Nc1ccc(C(F)(F)P(=O)(O)O)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YNNVPTNBEAKHTB-UHFFFAOYSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PtpA
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.23, ALogP 5.6, HBA 2, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(C(F)(F)F)c3)C2)n1C
InChIKey: MLHRKLZCJRKSHO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccccc3C(F)(F)F)C2)n1C
InChIKey: KYPWROFHQUYOCS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.53, ALogP 4.55, HBA 7, HBD 0, PSA 59.98, QED 0.38
Compound (SMILES): CC1CC(N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: OHZMOPGOBJMVSY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.49, ALogP 4.67, HBA 3, HBD 1, PSA 77.92, QED 0.6
Compound (SMILES): CC1CC(N(C(=O)CCCC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: KBZFWHNDKMHXMD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.54, ALogP 5.45, HBA 3, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): CC1CC(N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: FCEVNEIFHZUWND-WUKNDPDISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 440.5, ALogP 4.84, HBA 3, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): CC1CC(N(C(=O)c2cccc(C(=O)O)c2)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIKey: PDRXBJRVQAFAFO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5% BSA
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 490.56, ALogP 6.21, HBA 3, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NHWROCHQYZURRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.54, ALogP 6.74, HBA 7, HBD 1, PSA 87.11, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(SC(F)(F)F)cc2)cc1
InChIKey: JHIWYVMIZVLOMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 561.6, ALogP 7.45, HBA 7, HBD 1, PSA 77.88, QED 0.2
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(Cl)nc2)cc1
InChIKey: DIYVBANSZMJVDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 496.97, ALogP 5.88, HBA 7, HBD 1, PSA 90.77, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC)c(Cl)c2)cc1
InChIKey: AIULGWRVYCMKMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.01, ALogP 6.5, HBA 7, HBD 1, PSA 87.11, QED 0.25
Compound (SMILES): CCOC(Cc1ccc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)cc1)C(=O)O
InChIKey: WHYOEMGDHWLQND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.59, ALogP 7.12, HBA 6, HBD 1, PSA 77.88, QED 0.21
Compound (SMILES): CCCc1cc(OCc2nc(-c3ccc(OC)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: JSAANRGMVVVHFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.59, ALogP 7.5, HBA 6, HBD 1, PSA 77.88, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(COc3ccc(OCC(=O)O)cc3C)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HVRFEHXKUGFADS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in human 293T cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 529.54, ALogP 6.86, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIKey: VDQZIQXNPVFCAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 after 1 hr
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.51, ALogP 6.07, HBA 7, HBD 3, PSA 105.47, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UQKXCGKVDCHFBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.4, ALogP 2.97, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(F)cc1)C2
InChIKey: YZRCOACVBVAZEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.31, ALogP 3.08, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccccc1Cl)C2
InChIKey: YMMWPMZCOBVCJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 330.77, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.63