lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1
InChIKey: WIMXOLDVKJDYQI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.01, ALogP 3.96, HBA 5, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(Cl)s1
InChIKey: ZGPMTEINYPKUKN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.02, ALogP 4.5, HBA 5, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIKey: GTWOHZJMQWACQH-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.54, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIKey: LKZLGMAAKNEGCH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in multiple myeloma cells (unknown origin) by immunohistochemistry
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccccc2)s1
InChIKey: WZNUDHSRSDPPHZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 4.01, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: YQTNXNYANZYTBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIKey: RMAMGGNACJHXHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.32, ALogP 4.29, HBA 5, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cccc2Cl)s1
InChIKey: BSEBPVJOSYPRJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.23, ALogP 5.32, HBA 5, HBD 0, PSA 60.21, QED 0.43
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: JZFGTMFJLSUORF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 by Ub-CHOP reporter assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)CC1
InChIKey: DMPNZWATLDPOGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.37, ALogP 4.33, HBA 7, HBD 1, PSA 88.37, QED 0.54
Compound (SMILES): CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cccc3Cl)s2)CC1
InChIKey: DSKVXMHNKGVAOI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.38, ALogP 4.94, HBA 6, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: WBLPASJLOLFBCB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 527.46, ALogP 6.09, HBA 8, HBD 1, PSA 97.6, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: AAUNMCCIUSOUMN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 456.33, ALogP 5.77, HBA 7, HBD 1, PSA 94.36, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GTEDMDSLGCKYMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): CC(=O)c1cc(C#N)c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: RQXYWMTUIQUROJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 328.25, ALogP 5.28, HBA 4, HBD 0, PSA 40.86, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GWIKNAKBVWBXMY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 507.47, ALogP 6.06, HBA 7, HBD 1, PSA 78.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: GUDJFFQZIISQJB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 expressed in Sf9 cells by Ub-CHOP reporter assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 484.41, ALogP 5.13, HBA 7, HBD 1, PSA 99.92, QED 0.54
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as notch cleavage
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1
InChIKey: FFIHIYODYIKHMJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.26, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1
InChIKey: UCQXABGZXQUVHG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 8348 nM (pChEMBL 5.079999923706055)
Descriptors: MW 347.85, ALogP 3.65, HBA 3, HBD 3, PSA 62.39, QED 0.64
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccccc1O
InChIKey: ZTLHNGCVRZQIRX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 368.26, ALogP 4, HBA 3, HBD 4, PSA 73.39, QED 0.44
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccc(O)c1
InChIKey: GNDFIQUTHVHDAI-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.26, ALogP 4, HBA 3, HBD 4, PSA 73.39, QED 0.56
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccc(F)c1
InChIKey: OTNNXBAYBHPBLA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 4246 nM (pChEMBL 5.369999885559082)
Descriptors: MW 370.25, ALogP 4.43, HBA 2, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccsc1
InChIKey: DGBJLEREWKGWML-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 4349 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.29, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): COc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1
InChIKey: FARFGOOSWAQYQX-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 6591 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.88, ALogP 3.71, HBA 4, HBD 3, PSA 62.39, QED 0.63
Compound (SMILES): O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccs1
InChIKey: HFXBOTYGDZHGMS-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of human mitochondrial MetRS aminoacylation activity assessed as reduction in [3H]methionine incorporation into Escherichia coli tRNA pre-incubated for 15 mins before tRNA addition and measured after 120 mins by scintillation counting
Measurement: IC50 = 3056 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.29, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIKey: BCVYSUNPFXKMQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.3, ALogP 4.26, HBA 3, HBD 0, PSA 45.38, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F
InChIKey: KUSUWQRZGSYMFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 328.29, ALogP 4.3, HBA 4, HBD 0, PSA 64.73, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCCC[C@H]23)c(C(F)(F)F)c1
InChIKey: YLOOXUHFJVFILH-WCQYABFASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 328.29, ALogP 4.3, HBA 4, HBD 0, PSA 64.73, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCCC[C@@H]23)c(C(F)(F)F)c1
InChIKey: YLOOXUHFJVFILH-YPMHNXCESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.29, ALogP 4.3, HBA 4, HBD 0, PSA 64.73, QED 0.6
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F
InChIKey: KEABUZHEZUGZSM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 301.28, ALogP 4.53, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIKey: QPYQMDMYSOQRFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 301.28, ALogP 4.53, HBA 2, HBD 0, PSA 21.59, QED 0.7
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIKey: NKSCWPBTNSEPOZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 322.33, ALogP 4.65, HBA 3, HBD 0, PSA 45.38, QED 0.76
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIKey: MZBCZNSSHQAROD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.33, ALogP 4.65, HBA 3, HBD 0, PSA 45.38, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIKey: MYRFEWWWKLHDFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.32, ALogP 4.69, HBA 4, HBD 0, PSA 64.73, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIKey: SYDHGHCOJOZBRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.32, ALogP 4.69, HBA 4, HBD 0, PSA 64.73, QED 0.58
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCCC23)cc1C(F)(F)F
InChIKey: PTCNDYVSDJGJEI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.31, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.67
Compound (SMILES): Fc1ccc(C2=NOC3CCCCCCC23)c(C(F)(F)F)c1
InChIKey: LFKWVDHNWBUTDZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 315.31, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.67
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCCC23)cc1C(F)(F)F
InChIKey: HIARVNWKXCAYTM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.3, ALogP 4.26, HBA 3, HBD 0, PSA 45.38, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCC[C@H]23)cc1C(F)(F)F
InChIKey: PHPKNJVMRNRLMZ-GZMMTYOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.24, ALogP 3.52, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIKey: IDCAWNFWIIGMAC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.24, ALogP 3.52, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): Fc1ccc(C2=NOC3CCCC23)cc1C(F)(F)F
InChIKey: RRDKIHQMLZBNGP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 273.23, ALogP 3.75, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): Fc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIKey: XPAHMFHAVXVGOH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 273.23, ALogP 3.75, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F
InChIKey: KWOXBSUGDNAEGP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIKey: ZPKULMGMEASWIO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): N#Cc1cccc(C2=NOC3CCCCC23)c1C(F)(F)F
InChIKey: FKIFEZANLJGVLI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 294.28, ALogP 3.87, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F
InChIKey: QQYJFVLDNICSNC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.26, ALogP 3.91, HBA 4, HBD 0, PSA 64.73, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@@H]3CCCC[C@H]23)c(C(F)(F)F)c1
InChIKey: RIYAZEGHCJEQPR-CMPLNLGQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.26, ALogP 3.91, HBA 4, HBD 0, PSA 64.73, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@H]3CCCC[C@@H]23)c(C(F)(F)F)c1
InChIKey: RIYAZEGHCJEQPR-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.26, ALogP 3.91, HBA 4, HBD 0, PSA 64.73, QED 0.61
Compound (SMILES): Fc1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F
InChIKey: DAJKCHRFTLWSQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 287.26, ALogP 4.14, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): Fc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIKey: IRCHMBHSSBPTQR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.26, ALogP 4.14, HBA 2, HBD 0, PSA 21.59, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ccnc3cccnc23)cc1O.Cl
InChIKey: JSJGFXRTLAIALM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in RD-HGA16 cells assessed as inhibition of orexin A-induced intracellular calcium mobilization after 15 mins by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.34, ALogP 2.94, HBA 5, HBD 4, PSA 116.24, QED 0.55
Compound (SMILES): O=C(CCCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: AHSFPZHWAFXABZ-GNZBLXBPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 654.66, ALogP -1.63, HBA 15, HBD 10, PSA 256.29, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(CCCC[C@H](O)CCc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GPTLRCCVBQZPIL-BTNSERKDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 656.68, ALogP -1.84, HBA 15, HBD 11, PSA 259.45, QED 0.1
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2C[C@H](CCc3ccc(O)c(O)c3)O[C@H](c3ccc(O)c(O)c3)C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KNGLPVKCHBEQMT-AHVKKWOPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused PPARbeta (delta) ligand binding domain transfected in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 508.52, ALogP 0.55, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-DOPNGQJRSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-SJNWYCENSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-QRMJHLKCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-XUDIQPSLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-AEJHIHRFSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-XKSUUSPISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): O=S(=O)([O-])O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: OMKXVFDVAGCPBS-HSTJMKSLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins by glucose-oxidase method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.45, ALogP -6.02, HBA 12, HBD 8, PSA 228.27, QED 0.09
Compound (SMILES): CN(Cc1cccc(N)c1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: GGWRWDWYYDLNHJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 298.43, ALogP 3.44, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN(CCc1cccs1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FUSSNWHFJSDFDS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 303.47, ALogP 3.97, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): O=C(NCCc1cccs1)C12CC3CC(CC(C3)C1)C2
InChIKey: AZMIFRWSNALHOG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 289.44, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CN(CCc1ccccn1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: CYFVRHWTRDTVNC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 298.43, ALogP 3.3, HBA 2, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): O=C(NCCc1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: UFOPNDUXBGTBNE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by scintillation counting
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 284.4, ALogP 2.96, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Nc1nc2c(CNCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: UVBFLYNBKQWDQZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry/ fluorimetric titration analysis
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 337.22, ALogP 0.08, HBA 5, HBD 6, PSA 157.12, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c1ncn2C[C@H]1COCC[C@H]1CC(F)(F)P(=O)(O)O
InChIKey: JNIMYYSKDBUOIP-IUCAKERBSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.27, ALogP 0.93, HBA 6, HBD 3, PSA 130.33, QED 0.66
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCn2ccc3ccccc32)cc1
InChIKey: SDABGMHKVVKWEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.57, ALogP 5.95, HBA 3, HBD 2, PSA 59.05, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCn2c3ccccc3c3ccccc32)cc1
InChIKey: BTALDSWITOMLAC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 501.63, ALogP 7.11, HBA 3, HBD 2, PSA 59.05, QED 0.2
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCOc2cccc3[nH]c4ccccc4c23)cc1
InChIKey: YWJCTIDBZQATPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.63, ALogP 7.01, HBA 3, HBD 3, PSA 79.14, QED 0.16
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCOc2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: YHPTYKMRBXOQEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 6.61, HBA 4, HBD 2, PSA 80.42, QED 0.13
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: BMEKCNOLGJBWNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 6.61, HBA 4, HBD 2, PSA 80.42, QED 0.13
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCCOc2ccc3c(c2)C(=O)c2ccccc2-3)cc1
InChIKey: OPOSYRURVHPJOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.62, ALogP 6.59, HBA 4, HBD 2, PSA 80.42, QED 0.19
Compound (SMILES): CN(C)c1cc[n+](CCCCOc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)cc1.[Br-]
InChIKey: ADLRJTMPCYDTQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 457.6, ALogP 4.35, HBA 3, HBD 2, PSA 61.24, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(OCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: MUZOWAJCKRWDDW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.59, ALogP 5.44, HBA 2, HBD 2, PSA 58, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: BIELEBGKQGHCEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.54, ALogP 5.44, HBA 3, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: JKIXFZUVTUJPHM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.54, ALogP 5.44, HBA 3, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: VKSYXEVIKRCOBB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by fluorescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.56, ALogP 5.83, HBA 3, HBD 1, PSA 59.28, QED 0.19
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccc3ccccc3c2)cc1.[Br-]
InChIKey: PTUSSYFBDMDHKX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by fluorescence resonance energy transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.59, ALogP 6.22, HBA 3, HBD 1, PSA 59.28, QED 0.16
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc32)cc1.[Br-]
InChIKey: REKBSQITSBYTGX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by fluorescence resonance energy transfer assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 453.56, ALogP 5.83, HBA 3, HBD 1, PSA 59.28, QED 0.19
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccccc2)cc1.[Br-]
InChIKey: KYEXFHTYNCDTEO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of beta-secretase using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by fluorescence resonance energy transfer assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.5, ALogP 4.68, HBA 3, HBD 1, PSA 59.28, QED 0.3
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1.[Br-]
InChIKey: UBJGAMCLYVTMDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine as substrate
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.53, ALogP 5.07, HBA 3, HBD 1, PSA 59.28, QED 0.27
Compound (SMILES): CS(=O)(=O)CC[C@H]1OCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12
InChIKey: AMXSRXZYBDALJG-FQELHTAISA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCO[C@@H](CCO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OIAYKSYVOPWLJU-VHFSOBRXSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.88, ALogP 3.47, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@]12CCO[C@H](CCO)[C@H]1COc1c(F)ccc(F)c12
InChIKey: OIAYKSYVOPWLJU-WIBUTAKZSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 production by membrane based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.88, ALogP 3.47, HBA 5, HBD 1, PSA 72.83, QED 0.78
Compound (SMILES): CNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: FZLVZULDXHXGFA-VPKVUBIPSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 501.94, ALogP 3.83, HBA 6, HBD 1, PSA 90.93, QED 0.67
Compound (SMILES): CCNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: CBBFOFOYZAQDFL-NVVBAYIOSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.96, ALogP 4.22, HBA 6, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): N#CCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: YBMCEYFBYSXPGP-XERREHJYSA-N
Target: Presenilin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49810
Assay: Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.89, ALogP 4.39, HBA 5, HBD 0, PSA 76.39, QED 0.69
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2c1
InChIKey: PULMLSTYRFUGHF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.58, ALogP 4.34, HBA 8, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NC3CCCCC3)nc2c1C
InChIKey: AKSPTEJLHZONPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.49, ALogP 4.26, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): N#Cc1ccc(C2=NO[C@H]3CCC[C@@H]23)cc1C(F)(F)F
InChIKey: BRDCBMNKBRNPRG-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 280.25, ALogP 3.48, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): N#Cc1ccc(C2=NO[C@@H]3CCC[C@H]23)cc1C(F)(F)F
InChIKey: BRDCBMNKBRNPRG-CMPLNLGQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 280.25, ALogP 3.48, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): N#Cc1ccc(C2=NOC3CCCC23)c(C(F)(F)F)c1
InChIKey: UFDAVUOYTGQPPZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.25, ALogP 3.48, HBA 3, HBD 0, PSA 45.38, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NO[C@H]3CCC[C@@H]23)cc1C(F)(F)F
InChIKey: PHPKNJVMRNRLMZ-KCJUWKMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from wild type human androgen receptor expressed in COS-1 cells co-transfected with pSG5 after 15 mins by scintillation assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.24, ALogP 3.52, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2ccccc2)c(-c2ccc(Cl)cc2)n1C
InChIKey: PUHZBGFCBZKWRB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 465.04, ALogP 4.69, HBA 4, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: WVRRDOBCERDMIK-WBVITSLISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1075.8
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: QIAZGASCMUSPIU-WBVITSLISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1047.79
Compound (SMILES): CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C
InChIKey: YIWXRYUKSQGNMX-KXQOOQHDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 921.59, ALogP 9.24, HBA 11, HBD 3, PSA 145.09, QED 0.05
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUXZRSUDCUOHPK-DIPNUNPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 908.55, ALogP 9.58, HBA 11, HBD 3, PSA 153.29, QED 0.05
Compound (SMILES): Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C
InChIKey: IUURYJVPFGWYCA-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 864.54, ALogP 9.88, HBA 10, HBD 2, PSA 115.99, QED 0.06
Compound (SMILES): CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
InChIKey: PYQJFMBPKZZCMB-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 922.57, ALogP 10.06, HBA 11, HBD 3, PSA 153.29, QED 0.04
Compound (SMILES): Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: NZOKTKRQBONDFO-LDLOPFEMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 936.6, ALogP 10.62, HBA 11, HBD 3, PSA 153.29, QED 0.04