lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21)c1ccccc1
InChIKey: FIBSJIPNOBLFML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 368.44, ALogP 4.36, HBA 5, HBD 2, PSA 85.41, QED 0.49
Compound (SMILES): CNc1nc(SC)nc2c1c(-c1ccccc1)nn2CCc1ccccc1
InChIKey: OUAIXZWBVHRUSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 375.5, ALogP 4.5, HBA 6, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): COC(Cn1nc(-c2ccccc2)c2c(N)nc(SC)nc21)c1ccccc1
InChIKey: DGZMKJMPNOAZTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 4.19, HBA 7, HBD 1, PSA 78.85, QED 0.39
Compound (SMILES): CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: NAAYRPLVSHEZHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.5, ALogP 5.19, HBA 4, HBD 2, PSA 83.66, QED 0.4
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2CN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1
InChIKey: CBVUIVVXAZKWNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.55, ALogP 1.93, HBA 5, HBD 1, PSA 81.77, QED 0.74
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)ccc2nn1C
InChIKey: ILAODGHSGTUINL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.85, ALogP 4.27, HBA 5, HBD 0, PSA 49.05, QED 0.53
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4ccc(F)cc4)cc3=O)ccc2nn1C1CC1
InChIKey: WFEMDTGQEARDBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 389.43, ALogP 4.55, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C1CC1
InChIKey: FAALBEAEXAFDGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-MCH(4 to 19) from rat MCHR1 expressed in CHO cell membranes after 1 hr by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.47, ALogP 5.49, HBA 6, HBD 0, PSA 49.05, QED 0.41
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1
InChIKey: DVRUQNLSZFAFOD-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using substrate FITC-AHA- AKRRRLSSLRA-OH
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 360.41, ALogP 4.14, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): Cc1c(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)cnn1C
InChIKey: DUZSKAACNFPBBF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using substrate FITC-AHA- AKRRRLSSLRA-OH
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 2.61, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
InChIKey: TUQZDIZIVRTIGP-JGHKVMFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using substrate FITC-AHA- AKRRRLSSLRA-OH
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 388.47, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CCn1c2cnccc2c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
InChIKey: KHDTWGHINMBUJH-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using substrate FITC-AHA- AKRRRLSSLRA-OH
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 373.46, ALogP 4.71, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(Cl)ccc3[nH]2)C1=O
InChIKey: ZTCZDQPROVYAKT-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.9, ALogP 5.53, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccccc3[nH]2)C1=O
InChIKey: QSDWWLCEDWKTOT-PUAOIOHZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.45, ALogP 4.88, HBA 4, HBD 1, PSA 75.29, QED 0.49
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(F)ccc3[nH]2)C1=O
InChIKey: JBQQHKBRQFMPOV-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 447.44, ALogP 5.02, HBA 4, HBD 1, PSA 75.29, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(C(F)(F)F)ccc3[nH]2)C1=O
InChIKey: SAHIAXKCYNHCNR-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.45, ALogP 5.9, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(OC(F)(F)F)ccc3[nH]2)C1=O
InChIKey: SVMOYANPDKACQM-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.45, ALogP 5.78, HBA 5, HBD 1, PSA 84.52, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(NS(C)(=O)=O)ccc3[nH]2)C1=O
InChIKey: DOOQQDHMKLPEPW-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: GCUWICLHLMZCEJ-CHAGWJKLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.5, ALogP 4.84, HBA 5, HBD 2, PSA 104.39, QED 0.41
Compound (SMILES): CNC(=O)c1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: VTINXWXVGLMVAO-CHAGWJKLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.5, ALogP 4.24, HBA 5, HBD 2, PSA 104.39, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(C#N)ccc3[nH]2)C1=O
InChIKey: SUAOZSXHWHVHPJ-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.46, ALogP 4.75, HBA 5, HBD 1, PSA 99.08, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-n4cnnn4)ccc3[nH]2)C1=O
InChIKey: UVLUPJRPXNWMIV-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.49, ALogP 3.86, HBA 8, HBD 1, PSA 118.89, QED 0.38
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cn[nH]c4)ccc3[nH]2)C1=O
InChIKey: JFAPWHFLWHCJTQ-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cnn(C)c4)ccc3[nH]2)C1=O
InChIKey: DELKGHFUZARRAN-LDLUVENISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.54, ALogP 5.28, HBA 6, HBD 1, PSA 93.11, QED 0.34
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cc[nH]n4)ccc3[nH]2)C1=O
InChIKey: GUBRAVHQGKLPME-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cnoc4)ccc3[nH]2)C1=O
InChIKey: DOYKVUOALZCYGL-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 496.5, ALogP 5.54, HBA 6, HBD 1, PSA 101.32, QED 0.33
Compound (SMILES): Cc1nocc1-c1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: XSOMCGRRWBDXDY-LDLUVENISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 510.53, ALogP 5.84, HBA 6, HBD 1, PSA 101.32, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(N4CCOCC4)ccc3[nH]2)C1=O
InChIKey: IRAXFIAWXJVVGU-SONOPUAISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.76, QED 0.4
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cccnc4)ccc3[nH]2)C1=O
InChIKey: QZHFQEFAPKPMGA-HZAQMHFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4ccccn4)ccc3[nH]2)C1=O
InChIKey: ROIPZUPYFLPORJ-HZAQMHFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4ccncc4)ccc3[nH]2)C1=O
InChIKey: PPZLMSZTCXPSKK-HZAQMHFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cccnc4Cl)ccc3[nH]2)C1=O
InChIKey: AVWMXQCZCNRWIH-VPTFNQTCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 540.98, ALogP 6.6, HBA 5, HBD 1, PSA 88.18, QED 0.25
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cncnc4)ccc3[nH]2)C1=O
InChIKey: BSUOAUQMXRRLKR-LDLUVENISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.53, ALogP 5.34, HBA 6, HBD 1, PSA 101.07, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(F)cccc3[nH]2)C1=O
InChIKey: BAYFJYAJPBOMET-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.44, ALogP 5.02, HBA 4, HBD 1, PSA 75.29, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(Cl)cccc3[nH]2)C1=O
InChIKey: YJHBBXIOOWPKQQ-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.9, ALogP 5.53, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(C(F)(F)F)cccc3[nH]2)C1=O
InChIKey: YMSBLKRFESLWHG-SGANQWHYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 497.45, ALogP 5.9, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc12
InChIKey: WIQIUVJQEPDJLS-CHAGWJKLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.5, ALogP 4.84, HBA 5, HBD 2, PSA 104.39, QED 0.41
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(NS(C)(=O)=O)cccc3[nH]2)C1=O
InChIKey: KUPHFXYMPCLWSV-AKJBCIBTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cnoc4)cccc3[nH]2)C1=O
InChIKey: IXDZDBJPHDLWFJ-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.5, ALogP 5.54, HBA 6, HBD 1, PSA 101.32, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cc[nH]n4)cccc3[nH]2)C1=O
InChIKey: GVAKTQOYWCSVIC-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cnn(C)c4)cccc3[nH]2)C1=O
InChIKey: REEVNNVIACPKKS-LDLUVENISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.54, ALogP 5.28, HBA 6, HBD 1, PSA 93.11, QED 0.34
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cccnc4)cccc3[nH]2)C1=O
InChIKey: YEMKXWDIZQEBGH-HZAQMHFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4ccncc4)cccc3[nH]2)C1=O
InChIKey: HFFZLZDQMSENAQ-HZAQMHFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(-c4cncnc4)cccc3[nH]2)C1=O
InChIKey: FOBMPTNPACSLAR-LDLUVENISA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor overexpressed in CHOK1 cells assessed as inhibition of aldosterone-induced protein interaction with coactivator peptide after 6 hrs by luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.53, ALogP 5.34, HBA 6, HBD 1, PSA 101.07, QED 0.33
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CC(C)(C)Nc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12
InChIKey: NFAMIURWOLZPSK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha assessed as reduction in enzyme-mediated kinetoplast DNA decatenation incubated for 30 mins by agarose gel electrophoresis method
Measurement: IC50 = 55370 nM (pChEMBL 4.260000228881836)
Descriptors: MW 375.9, ALogP 6.53, HBA 3, HBD 1, PSA 29.33, QED 0.44
Compound (SMILES): Fc1cccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)c1
InChIKey: XNUAAKMLQLGSGD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: XCMUNUSWRUCQQS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.49, ALogP 5.19, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): c1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: ZQIFDOULZQNKEF-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.42, ALogP 3.04, HBA 5, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): Fc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: YJRVGVCPSKPDTB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 363.48, ALogP 5.33, HBA 3, HBD 1, PSA 28.16, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: CCEQOVGPLKQKET-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.52, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCC3)c3ccccc3n2)cc1
InChIKey: OFJOGASATYCYAV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: LMPTP Primary Screening Protocol: A listing of materials is provided:    Item, source, catalog no.    LMPTP-A Enzyme Stock Solution (4.22 mg/ml or 206.8 μM), SBMRI Protein Facility,    N/A    OMFP, Sigma, M2629-100 MG    Bis-Tris pH 6.0, Fisher Sci, BP301-100    Triton-X 100, Sigma, T9284    DTT, Sigma, D9779    Mol. Grade Water, Mediatech, Inc., 46-000-CM    1536-well black High base opaque bottom plate, Nexus Biosystems, 00019120Final assay conditions are:    0.625 nM LMPTP-A Enzyme    40 μM OMFP    50 mM Bis-Tris pH 6.0    1 mM DTT    0.01% Triton-X 100    20 μM test compound    3% DMSO (2% from substrate and 1% from compounds)    6 μL reaction volume    50 minutes incubation at room tempAssay Procedure    1. Prepare Reagents as described in section F. Recipe.    2. Using LabCyte Echo, transfer 60 nL from 2 mM test compound source plate into assay plate Col. 5-48 (final concentration of test compounds is 20 μM). 60 nL of DMSO should be transferred to col. 1-4 for positive and negative control wells.    3. Spin plates at 1000 rpm for 1 minute in centrifuge.    4. Using the Beckman Coulter Bioraptr, add 3 μL/well of control buffer to columns 1 and 2.    5. Using the Bioraptr, add 3 μL/well of enzyme solution to col. 3-48.    6. Using the Bioraptr, add 3 μL/well of substrate solution to col. 1-48.    7. Spin plates at 1000 rpm for 1 minute in centrifuge.    8. Incubate plates in the dark at room temperature for 50 minutes.    9. Read plates on PerkinElmer Viewlux using a FI protocol.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.44, ALogP 4.41, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1ccc2ccccc2c1
InChIKey: VBJYNYMKFQGJCH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.55, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NNC(=O)c1ccccc1O
InChIKey: KDRWZVFXWWPQDY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of interaction with biotinylated DAXX-SIM peptide after 1 hr by AlphaLISA method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.29, ALogP 1.83, HBA 5, HBD 4, PSA 124.6, QED 0.54
Compound (SMILES): COCC(C)n1c(NCc2ccccn2)nc2ccccc2c1=O
InChIKey: QMFPCJIPYYQSIN-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of interaction with biotinylated DAXX-SIM peptide after 1 hr by AlphaLISA method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.61, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): C=CCNc1nc(NCc2ccccn2)nc2ccccc12
InChIKey: FVWAYKWPPZRXLK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: Binding affinity to recombinant His-tagged human SUMO1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of interaction with biotinylated DAXX-SIM peptide after 1 hr by AlphaLISA method
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 291.36, ALogP 3.23, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1
InChIKey: KJSGTWFWVTYPFZ-AWEZNQCLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 460.51, ALogP 2.41, HBA 9, HBD 2, PSA 132.64, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIKey: CCFYJFIRLYYRLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 491.52, ALogP 4.11, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3ccn(C)n3)cc3c2CC(C)(CO)O3)cn1
InChIKey: IYTLOIOQUUJLCQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.47, ALogP 1.64, HBA 9, HBD 2, PSA 131.7, QED 0.58
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3c(c2)OC(C)(CO)C3)cn1
InChIKey: PTZFDHDBIJFBGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 463.49, ALogP 2.61, HBA 8, HBD 2, PSA 126.77, QED 0.57
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3ccn(C)n3)cc2n1
InChIKey: MNUXXTQWNAZGOT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 141.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.47, ALogP 3.21, HBA 8, HBD 1, PSA 107.17, QED 0.47
Compound (SMILES): CC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: DFALYQZOEMVVFG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to biotinylated human recombinant glucokinase expressed in Escherichia coli assessed as dissociation rate constant by SPR method
Measurement: Kd = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 422.45, ALogP 2.88, HBA 7, HBD 2, PSA 122.33, QED 0.6
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N1
InChIKey: ARPMOQQOTWEYPJ-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: RJZXRAGFTZLOMH-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: GCHJSPHMXAERLA-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2F)NC1=O
InChIKey: KHTWCFUYZMYKIU-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIKey: KSHPZZJWHIWTSE-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LNAXFXDAZYIVOU-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JMEAERPFLWHOHL-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IPDATJKZKSJYTA-WUXKFAKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)CCC(=O)N3)c(Cl)[nH]1
InChIKey: PRNQIOBIHRZBHI-IEKAHNGHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.48, ALogP 5.36, HBA 7, HBD 3, PSA 130.48, QED 0.21
Compound (SMILES): Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4[nH]c(=O)ccc4c3)c(Cl)[nH]2)c1
InChIKey: DZBCAQHXXXGWCW-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 579.06, ALogP 4.89, HBA 7, HBD 3, PSA 134.24, QED 0.22
Compound (SMILES): Cc1ccc(-n2cnnn2)c(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)c1
InChIKey: BILCFCLQQDSKJC-DEOSSOPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 595.06, ALogP 4.59, HBA 8, HBD 4, PSA 154.47, QED 0.19
Compound (SMILES): O=C(CCc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1
InChIKey: XNPJGZJSZDPUTQ-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 615.48, ALogP 4.94, HBA 8, HBD 4, PSA 154.47, QED 0.18
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3[nH]c(=O)cc(O)c3c2)c(Cl)[nH]1
InChIKey: RCYZPBYSKQZUTF-BVRWQAIYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 613.47, ALogP 5.02, HBA 8, HBD 4, PSA 154.47, QED 0.18
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: JXLVPHOTGHZUCE-ZSIUJALASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 640.49, ALogP 3.66, HBA 10, HBD 3, PSA 169.25, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: JLICGYVDZZZIRH-CRAXIPPQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 681.54, ALogP 3.49, HBA 10, HBD 3, PSA 180.33, QED 0.22
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: VWCBPXNZZXNGJW-FNNZQJQASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 653.53, ALogP 3.57, HBA 10, HBD 3, PSA 163.26, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCS(=O)(=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: KLYQUFYARRWOIF-ZSIUJALASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 688.55, ALogP 3.06, HBA 11, HBD 3, PSA 194.16, QED 0.22