lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCC(=O)n1c2ccccc2c2ccccc21)Cc1ccccc1.Cl
InChIKey: RMIYHRPRZSYNNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.5, ALogP 5.74, HBA 3, HBD 0, PSA 25.24, QED 0.39
Compound (SMILES): CN(CCCCCC(=O)n1c2ccccc2c2ccccc21)Cc1ccccc1.Cl
InChIKey: UWHCYTVKIZXUEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.52, ALogP 6.13, HBA 3, HBD 0, PSA 25.24, QED 0.34
Compound (SMILES): Cl.O=C(CCCCN1CCCC1)n1c2ccccc2c2ccccc21
InChIKey: CDTDCSDMZSHXAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 320.44, ALogP 4.7, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): Cl.O=C(CCCCCN1CCCC1)n1c2ccccc2c2ccccc21
InChIKey: ADRMCQAYWZSPIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 334.46, ALogP 5.09, HBA 3, HBD 0, PSA 25.24, QED 0.59
Compound (SMILES): CC1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1
InChIKey: PRIYCCAAMDOHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.49, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.58
Compound (SMILES): CC1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: JLEFURFIKUHOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.52, ALogP 5.73, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CC1CCCN(CCCCC(=O)n2c3ccccc3c3ccccc32)C1.Cl
InChIKey: JLFCRGRYMVECAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.49, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)C1.Cl
InChIKey: AJJSXEVSEGBJLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.52, ALogP 5.73, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CC1CC(C)CN(CCCCC(=O)n2c3ccccc3c3ccccc32)C1.Cl
InChIKey: FPFQXYNOLJRDLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.52, ALogP 5.58, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): CC1CC(C)CN(CCCCCC(=O)n2c3ccccc3c3ccccc32)C1.Cl
InChIKey: JSAATMPMLORYBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.54, ALogP 5.97, HBA 3, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): Cl.O=C(CCCCN1CCC(c2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: KOALFCZXKDARHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.56, ALogP 6.48, HBA 3, HBD 0, PSA 25.24, QED 0.34
Compound (SMILES): Cl.Cl.O=C(CCCCCN1CCC(c2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: PHQPWTKYBRBCBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.59, ALogP 6.87, HBA 3, HBD 0, PSA 25.24, QED 0.3
Compound (SMILES): Cl.O=C(CCCCN1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: CRAAWYVHIRAVQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.59, ALogP 6.56, HBA 3, HBD 0, PSA 25.24, QED 0.31
Compound (SMILES): Cl.O=C(CCCCCN1CCC(Cc2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: NOAXFWNXXYETEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.62, ALogP 6.95, HBA 3, HBD 0, PSA 25.24, QED 0.28
Compound (SMILES): Cl.O=C(CCCCN1CCCCCC1)n1c2ccccc2c2ccccc21
InChIKey: XKQNCELOSMYYEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 348.49, ALogP 5.48, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): Cl.O=C(CCCCCN1CCCCCC1)n1c2ccccc2c2ccccc21
InChIKey: SWXBTIYJRMPSDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.52, ALogP 5.87, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): Cl.O=C(CCCCCN1CCOCC1)n1c2ccccc2c2ccccc21
InChIKey: LRSLEKQNIJZPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.46, ALogP 4.33, HBA 4, HBD 0, PSA 34.47, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1CC(O)CC[C@@]31CCN(C)C2
InChIKey: GJRMHIXYLGOZSE-HJOYEKEDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 289.37, ALogP 2.07, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccccc12
InChIKey: QZCSMOSTPUEJNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 324.3, ALogP -0.07, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccccc12
InChIKey: ZWYWKYOHGMFLIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.33, ALogP 0.33, HBA 7, HBD 3, PSA 137.32, QED 0.5
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccccc43)C(C#N)=C(N)N2C1
InChIKey: JSFGIPDLRQSECN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.38, ALogP 0.96, HBA 7, HBD 3, PSA 137.32, QED 0.5
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)Nc1ccccc12
InChIKey: COVMUJMQUZUNFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 478.51, ALogP 3.32, HBA 7, HBD 3, PSA 137.32, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N2CCNC2=C1[N+](=O)[O-]
InChIKey: DFSIBEALBHGSCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 338.33, ALogP 0.24, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N2CCCNC2=C1[N+](=O)[O-]
InChIKey: HFMWEPXRFXLNCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 12340 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.35, ALogP 0.63, HBA 7, HBD 3, PSA 137.32, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N2CC(C)(C)CNC2=C1[N+](=O)[O-]
InChIKey: DJOQLHNWCQJWEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 380.41, ALogP 1.27, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C1(C(=O)N2)C(C#N)=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C1[N+](=O)[O-]
InChIKey: MEWMDKQOKDBFDU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 492.54, ALogP 3.63, HBA 7, HBD 3, PSA 137.32, QED 0.35
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: FUKKZBFSDYCCEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.3, ALogP -0.16, HBA 9, HBD 3, PSA 180.46, QED 0.47
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: GINLDVRWRYODAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.32, ALogP 0.23, HBA 9, HBD 3, PSA 180.46, QED 0.48
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc([N+](=O)[O-])cc43)C(C#N)=C(N)N2C1
InChIKey: IRGOUNOQCFYPKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 11870 nM (pChEMBL 4.929999828338623)
Descriptors: MW 411.38, ALogP 0.87, HBA 9, HBD 3, PSA 180.46, QED 0.47
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: SNTKDGFVGSABKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 523.51, ALogP 3.23, HBA 9, HBD 3, PSA 180.46, QED 0.31
Compound (SMILES): O=C1c2cc3c(cc2-c2c1c1ccc(F)cc1c(=O)n2CCCNCCO)OCO3
InChIKey: YFHMWOJCGJARKT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine (N14Y) as substrate for 15 mins by PAGE assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.4, ALogP 2.05, HBA 7, HBD 2, PSA 89.79, QED 0.47
Compound (SMILES): O=C1c2cc3c(cc2-c2c1c1ccc(Cl)cc1c(=O)n2CCCNCCO)OCO3
InChIKey: UWXUPGPYKSOJJG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine (N14Y) as substrate for 15 mins by PAGE assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.86, ALogP 2.57, HBA 7, HBD 2, PSA 89.79, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: IWISRWPEVRRXIO-ANCJGQNFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.48, ALogP 5.72, HBA 5, HBD 2, PSA 75.99, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O
InChIKey: VXALTXDOWJREFA-MZIOZFBKSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 336.39, ALogP 4.45, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: QIJBQZWIBKXHQR-JYQZHLRBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 412.49, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(O)cc1
InChIKey: YOJKQOSPUHMLEN-JOCUITRLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 5.71, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2ccccc2)cc1)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: QPNANWKMFHLDHE-UCFFPRQFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.58, ALogP 7.58, HBA 4, HBD 1, PSA 55.76, QED 0.13
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1
InChIKey: JNJLIKNJRLIHNE-OWFWYVCQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 560.54, ALogP 8.14, HBA 4, HBD 1, PSA 55.76, QED 0.09
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: NELFPAAIIPLLNO-IPARUQOGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 560.54, ALogP 8.14, HBA 4, HBD 1, PSA 55.76, QED 0.09
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2ccc(F)cc2)cc1)/C=C/c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: MHVGZCPKGHQGTC-MOEUFCPGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 524.56, ALogP 7.86, HBA 4, HBD 1, PSA 55.76, QED 0.12
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1)/C=C/c1ccc(OCc2cccc(F)c2)cc1
InChIKey: FHAMIQUCNOMWEP-PHCGPCCESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 524.56, ALogP 7.86, HBA 4, HBD 1, PSA 55.76, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)CC(=O)/C=C/c1ccc(OCc2ccccc2)cc1
InChIKey: STUXYCMISVZRLV-JYFOCSDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.58, ALogP 7.1, HBA 4, HBD 0, PSA 52.6, QED 0.16
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccc(F)cc2F)cc1)CC(=O)/C=C/c1ccc(OCc2ccc(F)cc2F)cc1
InChIKey: NYMSQTDFBPRLNH-NJDSBKIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.54, ALogP 7.66, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): O=C(/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1)CC(=O)/C=C/c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIKey: OKKXVIOMDRYNPN-FACPPWRESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 560.54, ALogP 7.66, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): O[C@](CCc1ccccc1OC1CCOCC1)(c1ccccc1)C1CN2CCC1CC2
InChIKey: XPPGCUMGAQHVOY-ZCJYOONXSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of recombinant human ChoKalpha using choline as substrate by ultraviolet spectroscopic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.58, ALogP 4.41, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
InChIKey: JEABWAOASJZMJP-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.93, ALogP 4.1, HBA 7, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)s1
InChIKey: DGNOUZUYIKVFRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 380.52, ALogP 3.71, HBA 7, HBD 1, PSA 57.18, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: MFEYEMJHPUUNEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.32, ALogP 1.32, HBA 6, HBD 2, PSA 144.76, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GKFZCIMPMVFMLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.33, ALogP 1.17, HBA 4, HBD 3, PSA 115.28, QED 0.74
Compound (SMILES): Nc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AEQGYCNJSFFQEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 306.35, ALogP 1.56, HBA 4, HBD 4, PSA 127.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: OAXQSXKAAXUOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 420.45, ALogP 2.66, HBA 5, HBD 3, PSA 130.72, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: WQBFMGOWUXIOSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.44, ALogP 2.8, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: ZALMFWQHIQUZOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 454.9, ALogP 3.31, HBA 5, HBD 3, PSA 130.72, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: UTFZXISYQYPAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 499.35, ALogP 3.42, HBA 5, HBD 3, PSA 130.72, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: YIBCANYWXNDXHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 465.45, ALogP 2.57, HBA 7, HBD 3, PSA 173.86, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: AETBZXKNLNTEJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 434.48, ALogP 2.97, HBA 5, HBD 3, PSA 130.72, QED 0.58
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: IVZDIJOFMITBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 450.48, ALogP 2.67, HBA 6, HBD 3, PSA 139.95, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: MKXLSNNZIAXFSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 514.36, ALogP 3.81, HBA 5, HBD 4, PSA 142.75, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1
InChIKey: ZZGZXKHCFDTMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.46, ALogP 2.96, HBA 7, HBD 4, PSA 185.89, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: UQUWAROTJVYLFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 449.49, ALogP 3.36, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): COc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIKey: RLFZXDWPWMEAQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 465.49, ALogP 3.06, HBA 6, HBD 4, PSA 151.98, QED 0.46
Compound (SMILES): CN1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: YBHOZXIHGGKBEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.51, ALogP 4.24, HBA 4, HBD 0, PSA 28.48, QED 0.61
Compound (SMILES): CC(=O)N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: SAQZYOPCAXFWAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.49, ALogP 3.77, HBA 4, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CC(=O)N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: YHIMCTPOEPIBAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 391.52, ALogP 4.16, HBA 4, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: XKAQRWFXAWNZKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.58, ALogP 5.44, HBA 5, HBD 0, PSA 37.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)n2c3ccccc3c3ccccc32)CC1.Cl
InChIKey: WMPOYDYTKCFORM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.6, ALogP 5.83, HBA 5, HBD 0, PSA 37.71, QED 0.31
Compound (SMILES): Cl.O=C(CCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: HOTMQGRIKYVWCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to recombinant 5-HT6 receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 427.55, ALogP 5.13, HBA 5, HBD 1, PSA 48.71, QED 0.43
Compound (SMILES): Cl.O=C(CCCCCN1CCN(c2ccccc2O)CC1)n1c2ccccc2c2ccccc21
InChIKey: OGPCEZKIXQTBRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 441.58, ALogP 5.52, HBA 5, HBD 1, PSA 48.71, QED 0.38
Compound (SMILES): Cl.O=C(CCCCN1CCN(Cc2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: GKWGSKAEAJSVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.58, ALogP 5.42, HBA 4, HBD 0, PSA 28.48, QED 0.37
Compound (SMILES): Cl.O=C(CCCCCN1CCN(Cc2ccccc2)CC1)n1c2ccccc2c2ccccc21
InChIKey: GVENXSCZDXIRLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.6, ALogP 5.81, HBA 4, HBD 0, PSA 28.48, QED 0.32
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc(F)cc12
InChIKey: MGUINACFKDKBAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.29, ALogP 0.07, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)Nc1ccc(F)cc12
InChIKey: WZWFOPHCKXYHRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 14710 nM (pChEMBL 4.829999923706055)
Descriptors: MW 356.32, ALogP 0.46, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)Nc4ccc(F)cc43)C(C#N)=C(N)N2C1
InChIKey: OZQJWYBNHZBRBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.37, ALogP 1.1, HBA 7, HBD 3, PSA 137.32, QED 0.49
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)Nc1ccc(F)cc12
InChIKey: SVQKKFWLVKQSLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.5, ALogP 3.46, HBA 7, HBD 3, PSA 137.32, QED 0.35
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13
InChIKey: PVKXLBKYESHPJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.35, ALogP 1.33, HBA 7, HBD 2, PSA 125.29, QED 0.58
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13
InChIKey: DBPONSACNGZLMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 373.37, ALogP 1.72, HBA 7, HBD 2, PSA 125.29, QED 0.58
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)c4cccc5cccc3c45)C(C#N)=C(N)N2C1
InChIKey: VMNAQCLDUQQPOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.43, ALogP 2.36, HBA 7, HBD 2, PSA 125.29, QED 0.55
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)c1cccc3cccc2c13
InChIKey: JWBKBWHGJDRYAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 513.56, ALogP 4.72, HBA 7, HBD 2, PSA 125.29, QED 0.28
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13
InChIKey: AFZXKZSXWLRMLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 517.14, ALogP 2.86, HBA 7, HBD 2, PSA 125.29, QED 0.44
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13
InChIKey: VGPBJNURLOIXIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 531.16, ALogP 3.25, HBA 7, HBD 2, PSA 125.29, QED 0.43
Compound (SMILES): CC1(C)CNC2=C([N+](=O)[O-])C3(C(=O)c4ccc(Br)c5c(Br)ccc3c45)C(C#N)=C(N)N2C1
InChIKey: ZLLIOYYADYZYFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.22, ALogP 3.88, HBA 7, HBD 2, PSA 125.29, QED 0.4
Compound (SMILES): N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])C12C(=O)c1ccc(Br)c3c(Br)ccc2c13
InChIKey: YFAGHBJUUNOWSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as reduction of DTNB to TNB preincubated for 20 mins followed by addition of substrate by Ellman's kinetic method
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 671.35, ALogP 6.24, HBA 7, HBD 2, PSA 125.29, QED 0.18
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)cc1
InChIKey: JYQQYBMMGJOATQ-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 56.42 nM (pChEMBL 7.25)
Descriptors: MW 603.65, ALogP 5.44, HBA 9, HBD 2, PSA 115.77, QED 0.13
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c(OC)cc34)c(F)c2)cc1
InChIKey: PRZFGAWUBOLGCU-XICOUIIWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 72.33 nM (pChEMBL 7.139999866485596)
Descriptors: MW 587.65, ALogP 6.2, HBA 8, HBD 2, PSA 106.54, QED 0.12
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)cc1
InChIKey: DHQCMBZZVARCNU-HPNXWYHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 13.51 nM (pChEMBL 7.869999885559082)
Descriptors: MW 601.68, ALogP 6.59, HBA 8, HBD 2, PSA 106.54, QED 0.11
Compound (SMILES): CC(C)n1cnc2c(NCCCCCCC(=O)NO)nc(N)nc21
InChIKey: BNYGJTCBUVSIDI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal GST-tagged human recombinant HDAC2 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.41, ALogP 1.86, HBA 8, HBD 4, PSA 130.98, QED 0.31
Compound (SMILES): O=C(CCCCCNc1nc(Cl)nc2c1ncn2Cc1ccccc1)NO
InChIKey: KXSQYCVGIABCMB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal GST-tagged human recombinant HDAC2 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 388.86, ALogP 3.01, HBA 7, HBD 3, PSA 104.96, QED 0.23
Compound (SMILES): CC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(Cl)nc21
InChIKey: DKTBWAHIHHWHDN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal GST-tagged human recombinant HDAC2 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.87, ALogP 3, HBA 7, HBD 3, PSA 104.96, QED 0.26
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(OCC3CC3)c(OCC3CC3)cc12
InChIKey: CUBJYDGEQVCROH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.48, ALogP 3.43, HBA 9, HBD 1, PSA 113.86, QED 0.45
Compound (SMILES): COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC
InChIKey: PBIMPTFJHKSFEY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.46, ALogP 1.91, HBA 11, HBD 1, PSA 132.32, QED 0.37
Compound (SMILES): COc1cc2nc(Cl)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: PXIRQEIPYHCUFX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.8, ALogP 2.53, HBA 9, HBD 1, PSA 113.86, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: FFTLEYLETXOQQM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.46, ALogP 1.71, HBA 11, HBD 1, PSA 126.33, QED 0.5
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: QGZOOYARNHFVKP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 447.5, ALogP 1.62, HBA 11, HBD 1, PSA 120.34, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCN(CCO)CC3)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: XVMSFFFVXHECHC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 477.53, ALogP 0.99, HBA 12, HBD 2, PSA 140.57, QED 0.39
Compound (SMILES): CCOC(=O)CNc1nc(-n2nc(-c3ccccn3)nc2N)c2cc(OC)c(OC)cc2n1
InChIKey: MNHMEUOOKJLEBW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.46, ALogP 1.85, HBA 12, HBD 2, PSA 152.19, QED 0.38
Compound (SMILES): COc1cc2nc(NCC(=O)O)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: GBEIKWODJRRLQQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.41, ALogP 1.37, HBA 11, HBD 3, PSA 163.19, QED 0.39
Compound (SMILES): CCN(CC)c1nc(-n2nc(-c3ccccn3)nc2N)c2cc(OC)c(OC)cc2n1
InChIKey: LLSUWBWLVPISFG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 420.48, ALogP 2.72, HBA 10, HBD 1, PSA 117.1, QED 0.48
Compound (SMILES): COc1cc2nc(C)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: FWEOXDHHSSZPBO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 363.38, ALogP 2.18, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: KNCIECCZJDGVJH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.45, ALogP 3.54, HBA 9, HBD 1, PSA 113.86, QED 0.45
Compound (SMILES): COc1cc2nc(N)nc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: PQWJXEJMYBADPL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.37, ALogP 1.45, HBA 10, HBD 2, PSA 139.88, QED 0.55
Compound (SMILES): COc1cc2ncnc(Nc3ccccn3)c2cc1OC
InChIKey: OQEHZZZRUXJSKE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 282.3, ALogP 2.79, HBA 6, HBD 1, PSA 69.16, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4ccccn4)cc3)c2cc1OC
InChIKey: PGMZHLRDRCCROG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): COc1cc2ncnc(-n3cnc(-c4ccccn4)n3)c2cc1OC
InChIKey: FSNRXUIWODERSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.34, ALogP 2.29, HBA 8, HBD 0, PSA 87.84, QED 0.57
Compound (SMILES): COc1cc2ncnc(-n3ncc(-c4ccccn4)n3)c2cc1OC
InChIKey: SYUGQLDZWVISQS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 334.34, ALogP 2.29, HBA 8, HBD 0, PSA 87.84, QED 0.57
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)cc3N)c2cc1OC
InChIKey: DARPZQABOOMYQH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.37, ALogP 2.48, HBA 8, HBD 1, PSA 100.97, QED 0.6