lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: BZOUUBIRKYGNHF-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.76, ALogP 6.21, HBA 7, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(F)cc5)cc4)SC3=S)cc2)CC1
InChIKey: UVNFVYYNRZPREN-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.72, ALogP 6.04, HBA 7, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1
InChIKey: OVPSFMYXDSBQNT-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 580.18, ALogP 6.55, HBA 7, HBD 0, PSA 45.25, QED 0.16
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1
InChIKey: YTUVLTBJIMTVBQ-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 624.63, ALogP 6.66, HBA 7, HBD 0, PSA 45.25, QED 0.15
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: UOOWTBGFMRENNI-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 623.82, ALogP 5.3, HBA 9, HBD 0, PSA 79.39, QED 0.17
Compound (SMILES): CCCCN(C)CCCCC(=O)n1c2ccccc2c2ccccc21.Cl
InChIKey: GUVJWNPRHLCBPN-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 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.48, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CCCCN(C)CCCCCC(=O)n1c2ccccc2c2ccccc21.Cl
InChIKey: UWRWPTPVNUVKTA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.51, ALogP 5.73, HBA 3, HBD 0, PSA 25.24, QED 0.46
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 = 513 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 = 604 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 = 2157 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 = 1051 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 = 592 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 = 364 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 = 883 nM (pChEMBL 6.050000190734863)
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 = 550 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 = 1398 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 = 833 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 = 153 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 = 157 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 = 312 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 = 252 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 = 949 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 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 = 1307 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: 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 = 610 nM (pChEMBL 6.210000038146973)
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: 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 = 4850 nM (pChEMBL 5.309999942779541)
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: 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 = 1020 nM (pChEMBL 5.989999771118164)
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: 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 = 1250 nM (pChEMBL 5.900000095367432)
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: 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 = 3960 nM (pChEMBL 5.400000095367432)
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: 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 = 3860 nM (pChEMBL 5.409999847412109)
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: 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 = 940 nM (pChEMBL 6.03000020980835)
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: 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 = 1390 nM (pChEMBL 5.860000133514404)
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: 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 = 3710 nM (pChEMBL 5.429999828338623)
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: 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 = 3240 nM (pChEMBL 5.489999771118164)
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: 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 = 1150 nM (pChEMBL 5.940000057220459)
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: 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 = 1540 nM (pChEMBL 5.809999942779541)
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: 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 = 3370 nM (pChEMBL 5.46999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using alpha32P-cordycepin-30-labeled 19-mer single-stranded oligonucleotide DNA containing 5'-phosphotyrosine (Y19) for 15 mins by PAGE assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using alpha32P-cordycepin-30-labeled 19-mer single-stranded oligonucleotide DNA containing 5'-phosphotyrosine (Y19) for 15 mins by PAGE assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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: 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 = 970 nM (pChEMBL 6.010000228881836)
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: 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 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 2280 nM (pChEMBL 5.639999866485596)
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: 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 = 2690 nM (pChEMBL 5.570000171661377)
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: 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 = 40 nM (pChEMBL 7.400000095367432)
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: 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 = 400 nM (pChEMBL 6.400000095367432)
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: 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 = 390 nM (pChEMBL 6.409999847412109)
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: 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 = 12810 nM (pChEMBL 4.889999866485596)
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: 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 = 16990 nM (pChEMBL 4.769999980926514)
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: 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 = 5560 nM (pChEMBL 5.25)
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: 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 = 9060 nM (pChEMBL 5.039999961853027)
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: 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 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 560.54, ALogP 7.66, HBA 4, HBD 0, PSA 52.6, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: MFEYEMJHPUUNEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 877 nM (pChEMBL 6.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
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 = 1910 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 = 1072 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 = 2336 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to recombinant 5-HT2A receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to recombinant 5-HT2A receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 1265 nM (pChEMBL 5.900000095367432)
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 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to recombinant 5-HT5 receptor (unknown origin) after 1.5 hrs by radioligand displacement assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
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 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 = 281.84 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 = 125.89 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: 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 = 3290 nM (pChEMBL 5.480000019073486)
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: 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 = 420 nM (pChEMBL 6.380000114440918)
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: 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 = 15920 nM (pChEMBL 4.800000190734863)
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: 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 = 15090 nM (pChEMBL 4.820000171661377)
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: 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 = 23770 nM (pChEMBL 4.619999885559082)
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: 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 = 26130 nM (pChEMBL 4.579999923706055)
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: 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 = 25420 nM (pChEMBL 4.590000152587891)
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: 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 = 23810 nM (pChEMBL 4.619999885559082)
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: 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 = 26040 nM (pChEMBL 4.579999923706055)
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: 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 = 24670 nM (pChEMBL 4.610000133514404)
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: 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 = 23790 nM (pChEMBL 4.619999885559082)
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: 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 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 671.35, ALogP 6.24, HBA 7, HBD 2, PSA 125.29, QED 0.18
Compound (SMILES): CC(C)n1cnc2c(NCCCCCCC(=O)NO)nc(N)nc21
InChIKey: BNYGJTCBUVSIDI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC8 expressed in Sf9 cells after 30 mins by microtiter plate reader analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.87, ALogP 3, HBA 7, HBD 3, PSA 104.96, QED 0.26
Compound (SMILES): CN1CCCN(c2ccc(CO)cc2)CC1
InChIKey: DZPOSPVFLJMLQF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 220.32, ALogP 1.32, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): CN1CCCN(Cc2ccc(CN)cc2)CC1
InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 233.36, ALogP 1.28, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): O=C(N1CCCCCC1)N1CCNCC1
InChIKey: JUXPKLBIQOHCHE-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 340000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 211.31, ALogP 0.89, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Nc1cc(C(F)(F)F)ncn1
InChIKey: FIAIKJQZLXLGCR-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 630000 nM (pChEMBL 3.200000047683716)
Descriptors: MW 163.1, ALogP 1.08, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: IIMLRXWOOMSOGC-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 280.42, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIKey: RUMNLISNJUOLGY-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.56, ALogP 3.24, HBA 4, HBD 0, PSA 12.96, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIKey: FAYIZHYBIYZTTN-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.45, ALogP 3.28, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1
InChIKey: QAFOZBNBHRNTBF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.44, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: UOORKYNXIMCPRQ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.41, ALogP 4.51, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(C(=O)N4CCCN(C)CC4)cc3)cc2)CC1
InChIKey: OMKDQAGNWSHGET-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.6, ALogP 3.27, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3)cc2)CC1
InChIKey: TWFFUNAOPDQCSB-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.62, ALogP 3.63, HBA 4, HBD 0, PSA 12.96, QED 0.75
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3C#N)cc2)CC1
InChIKey: MJTWJYMXCDQAOT-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 431.63, ALogP 3.5, HBA 5, HBD 0, PSA 36.75, QED 0.72
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(F)c3F)cc2)CC1
InChIKey: MRNZJSWWGMFFPS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.6, ALogP 3.91, HBA 4, HBD 0, PSA 12.96, QED 0.7
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3C#N)c(F)c2)CC1
InChIKey: IIVUZDODNKDQAS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) by surface plasmon resonance assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 449.62, ALogP 3.64, HBA 5, HBD 0, PSA 36.75, QED 0.7