lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1
InChIKey: ABPLIEJUZKFIIC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.45, ALogP 4.54, HBA 6, HBD 3, PSA 140.08, QED 0.14
Compound (SMILES): [N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
InChIKey: NAXINQWDISVTRE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 466.5, ALogP 5.8, HBA 6, HBD 3, PSA 185.18, QED 0.08
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(Cl)cc2)cc1
InChIKey: GENWAOXOZDZWRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.92, ALogP 2.83, HBA 4, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DWJWXWBJERBHCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.47, ALogP 3.2, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=c1n(O)ccn1Cc1ccccc1
InChIKey: KEOZDNMCRGLMHT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 190.2, ALogP 0.94, HBA 4, HBD 1, PSA 47.16, QED 0.72
Compound (SMILES): O=c1cc(Cc2ccccc2)occ1O
InChIKey: DGGQQQFNULARAG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 202.21, ALogP 1.94, HBA 3, HBD 1, PSA 50.44, QED 0.81
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCNCC3)c2cc1OC
InChIKey: WOCRGNRTXJWSBP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 1.95, HBA 8, HBD 2, PSA 74.78, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: MLTCNEHPZTWJKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a by Thioglo assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.85
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-LJQANCHMSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
InChIKey: GFFIHDXPUGXVGG-IBGZPJMESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells by patch-clamp technique
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.5, ALogP 2.19, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): O=c1ccn(O)c(=O)n1Cc1ccccc1
InChIKey: WSQAYXUOXHJDKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 0.3, HBA 5, HBD 1, PSA 64.23, QED 0.74
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1O
InChIKey: IGIDZGNPFWGICD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 185.23, ALogP 2.64, HBA 2, HBD 2, PSA 46.25, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc21
InChIKey: KBISOHRNPJBBNU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 574.51, ALogP 4.07, HBA 7, HBD 2, PSA 103.59, QED 0.35
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(F)(F)F)cc4)CC3)nc21
InChIKey: DEKWQMMVPGEFFP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 506.51, ALogP 3.05, HBA 7, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCc3ccccc3)(CC(C)C)C2=O)cc1
InChIKey: VASRCYVPCXINGR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.65, ALogP 4.57, HBA 3, HBD 4, PSA 97.32, QED 0.34
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(I)c4)CC3)nc21
InChIKey: IAXDKFWKYZLGKQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC(C)C)C2=O)cc1
InChIKey: CNTBNKNPMIFGMN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.7, ALogP 5.3, HBA 3, HBD 4, PSA 97.32, QED 0.3
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(F)c4)CC3)nc21
InChIKey: VSCKKJBGMZRABM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.5, ALogP 2.17, HBA 7, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)nc21
InChIKey: CRWGALNQNYPRRU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  35900 nM (pChEMBL 4.445000171661377)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: FFCSFKNIGKSNHT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 derived from IL1beta and TNFalpha stimulated human HeLa cells microsomal fraction using PGH2 as substrate preincubated for 30 mins prior to substrate addition measured after 1 min by LC-MS/MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.47, ALogP 7.62, HBA 4, HBD 1, PSA 63.99, QED 0.23
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)nc21
InChIKey: DORVZIYMQNAKAD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(OC)c4)CC3)nc21
InChIKey: MCNCMGBOIQUDDP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 468.54, ALogP 2.04, HBA 8, HBD 2, PSA 112.82, QED 0.54
Compound (SMILES): CC(C)CC1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O
InChIKey: CTKHUQYUPSHMQE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 432.53, ALogP 3.55, HBA 4, HBD 4, PSA 121.11, QED 0.53
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)nc21
InChIKey: JYLMGLUANWRHBN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 452.54, ALogP 2.34, HBA 7, HBD 2, PSA 103.59, QED 0.58
Compound (SMILES): COC(=O)c1cccc2c3c(c(CC(C)C)cc12)C(=O)NC3=O
InChIKey: WJAKEYFSBYCREY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.34, ALogP 2.71, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccccc4)CC3)nc21
InChIKey: ARGUMDNARGOSPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.51, ALogP 2.03, HBA 7, HBD 2, PSA 103.59, QED 0.59
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)CCCP(=O)(O)O)cc1
InChIKey: PQADYNLAFBSVRI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Noncompetitive type inhibition of human autotaxin at free state isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.51, ALogP 4.17, HBA 3, HBD 4, PSA 103.78, QED 0.26
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5nsnc5c4)CC3)nc21
InChIKey: TXKCPYNQAWJPHH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.58, ALogP 2.03, HBA 10, HBD 2, PSA 129.37, QED 0.4
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)nc21
InChIKey: NMACYVKZIUOPJV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.96, ALogP 2.68, HBA 7, HBD 2, PSA 103.59, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(C)cc(C)c4)CC3)nc21
InChIKey: AFNXXFAUQZBFJV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.57, ALogP 2.65, HBA 7, HBD 2, PSA 103.59, QED 0.56
Compound (SMILES): CCCCOc1ccc(CSC(=N)N)cc1Cl
InChIKey: IONZMLSFEITLRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by fragment-based NMR screening assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.8, ALogP 3.65, HBA 3, HBD 2, PSA 59.1, QED 0.47
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC(C)C)C2=O)cc1
InChIKey: VPGRKPRUHRVZER-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 387.53, ALogP 2.96, HBA 3, HBD 4, PSA 97.32, QED 0.49
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC3CCCCC3)C2=O)cc1
InChIKey: WDGLTZMAIOYGIK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.59, ALogP 3.88, HBA 3, HBD 4, PSA 97.32, QED 0.45
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)ccc4Cl)CC3)nc21
InChIKey: DMNONMPFWGMRCB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CC3CCCCC3)(CC3CCCCC3)C2=O)cc1
InChIKey: MHTSJVOUZBIRNW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.74, ALogP 5.83, HBA 3, HBD 4, PSA 97.32, QED 0.28
Compound (SMILES): COc1cc2oc(=O)ccc2cc1[C@@H](O)CC(C)C
InChIKey: ZRXJDVGAMZQYJX-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 262.31, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cccc(C(F)(F)F)c4)CC3)nc21
InChIKey: USYVBPXJSBDUTJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 506.51, ALogP 3.05, HBA 7, HBD 2, PSA 103.59, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(I)cc4)CC3)nc21
InChIKey: GYOHNVIPPJBIHB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 564.41, ALogP 2.63, HBA 7, HBD 2, PSA 103.59, QED 0.37
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(F)cc4)CC3)nc21
InChIKey: LQIPMGMLUCNIGR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 456.5, ALogP 2.17, HBA 7, HBD 2, PSA 103.59, QED 0.57
Compound (SMILES): COc1cc2c(C)cc3c(c2cc1OC)C(=O)NC3=O
InChIKey: DVMFNLSFJGRPMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta at 1 uM by ATP competitive assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 271.27, ALogP 2.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)nc21
InChIKey: HBJSEDNMLHOIOR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 452.54, ALogP 2.34, HBA 7, HBD 2, PSA 103.59, QED 0.58
Compound (SMILES): CCc1cc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ZSJKORUTJXEQOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 285.3, ALogP 2.3, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(C)c1C
InChIKey: TVMSKKSYBGQDTQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 393.4, ALogP 4.6, HBA 7, HBD 0, PSA 108.36, QED 0.25
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1Cl
InChIKey: RXOLXUVYYMOCSR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.72, ALogP 3.37, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Br
InChIKey: GGJGKTYRLALWGE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.24, ALogP 5.86, HBA 5, HBD 0, PSA 65.22, QED 0.34
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(O)cc3)no2)cc1C
InChIKey: ZCHZRXOVOSWEOH-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.37, ALogP 4.09, HBA 6, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1C
InChIKey: JINDRVQGCAJMPQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.37, ALogP 4.52, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): CN(Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1
InChIKey: PGBSGPMEMSPFFE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by HTRF assay
Measurement: IC50 = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 321.42, ALogP 3.67, HBA 4, HBD 1, PSA 55.29, QED 0.72
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(O)cc3)no2)c(C)c1C
InChIKey: SGCOGITUNBCAPZ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.4, ALogP 4.4, HBA 6, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Cl
InChIKey: IFSOVBMDQPNSOG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.79, ALogP 4.73, HBA 5, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1Cl
InChIKey: SZMPPDGJNXQGAM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.78, ALogP 4.87, HBA 5, HBD 0, PSA 65.22, QED 0.46
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1C
InChIKey: PJENKJDEXXGSMA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.37, ALogP 5.4, HBA 5, HBD 0, PSA 65.22, QED 0.41
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(C)c1C
InChIKey: PPHGJWITKGKSIP-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.39, ALogP 4.83, HBA 5, HBD 0, PSA 65.22, QED 0.46
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1Cl
InChIKey: YBGYKWVITNXNIA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.79, ALogP 5.75, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(C)no2)c(Cl)c1Cl
InChIKey: JWIKBEKSPFIASX-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.19, ALogP 4.41, HBA 5, HBD 0, PSA 65.22, QED 0.58
Compound (SMILES): CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1
InChIKey: FXIAVDHDQYLVCR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 523.77, ALogP 6.22, HBA 3, HBD 4, PSA 97.32, QED 0.24
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)c(Cl)c1Cl
InChIKey: OPMAURBADQQBFW-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 403.26, ALogP 5.77, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1C
InChIKey: LARZMLYEAVVQER-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.37, ALogP 4.29, HBA 7, HBD 0, PSA 108.36, QED 0.26
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1Cl
InChIKey: HGIYLHSNYYFJCM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 421.25, ALogP 5.91, HBA 5, HBD 0, PSA 65.22, QED 0.35
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1Cl
InChIKey: PMKSZDLEVDAOOC-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.26, ALogP 6.79, HBA 5, HBD 0, PSA 65.22, QED 0.28
Compound (SMILES): CCC[C@H]1CN(Cc2ccc(CN3C(=N)NC(CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1
InChIKey: SILGEXOUELDSRZ-MLAKCTNMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 535.78, ALogP 6.32, HBA 3, HBD 3, PSA 88.53, QED 0.31
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(OC)cc3)no2)c(Cl)c1Cl
InChIKey: IEDQOGDNEYFLPJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.29, ALogP 5.78, HBA 6, HBD 0, PSA 74.45, QED 0.33
Compound (SMILES): CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O
InChIKey: SVQNYPQKWMFQJJ-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 mediated human Swedish amyloid precursor protein peptide hydrolysis by HTRF assay
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.49, ALogP 4.05, HBA 2, HBD 2, PSA 56.19, QED 0.8
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(C)no2)c(C)c1C
InChIKey: DVHJSAXVYLLRKM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.33, ALogP 3.33, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1C
InChIKey: UXENQBVBRWWYAI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.4, ALogP 5.71, HBA 5, HBD 0, PSA 65.22, QED 0.38
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1Cl
InChIKey: QTPJNJGCVOLKIQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 437.71, ALogP 6.42, HBA 5, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)c(Cl)c1Cl
InChIKey: NYPHKESSJBVANS-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.26, ALogP 5.68, HBA 7, HBD 0, PSA 108.36, QED 0.19
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1Br
InChIKey: QNHBRPWUCVDTFX-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 337.17, ALogP 3.48, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(C)no2)cc1C
InChIKey: ZMPWRUAQSYOOPA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.3, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)c(C)c1C
InChIKey: RSTZCSOOCPAUQX-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.4, ALogP 4.69, HBA 5, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
InChIKey: UCKSRLWAJDITNU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.38, ALogP 4.38, HBA 5, HBD 0, PSA 65.22, QED 0.49
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1C
InChIKey: WWOMOIHCECEQKU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.85, ALogP 5.34, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1Br
InChIKey: SZLORRFVRLQWIN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.24, ALogP 4.84, HBA 5, HBD 0, PSA 65.22, QED 0.44
Compound (SMILES): CCC/C=C(\CC)CSC(=N)N
InChIKey: NNBAPEGAYISRJP-SOFGYWHQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by fragment-based NMR screening assay
Measurement: Kd = 550000 nM (pChEMBL 3.259999990463257)
Descriptors: MW 186.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1Br
InChIKey: YPFKFCYRIBUKMO-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1 in human HL60 cell lysate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.23, ALogP 4.98, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): Nc1ncccc1CCc1cccc(Cl)c1
InChIKey: XJCJGDOLNLEZIY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 by fragment-based NMR screening assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 232.71, ALogP 3.1, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CCCCN2CCCCC2)c1
InChIKey: UUUXHSIGZOSBJB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.41, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): NC(=O)c1cccc(-c2ccc(NC(=O)CCCCN3CCCCC3)cc2)c1
InChIKey: CGCIVWWRUWYOGV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.5, ALogP 4.05, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): CC(=O)c1cccc(-c2ccc(NC(=O)CCCCN3CCCCC3)cc2)c1
InChIKey: CEEDYZVKLZCRDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(F)c2)c2cccnc21
InChIKey: QTAPHGYMJJMLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 319.36, ALogP 1.97, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cc(Cl)ccc2Cl)c2cccnc21
InChIKey: AHOYQHGLIRKRJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in HeLa cells assessed as inhibition of adenylyl cyclase activity by RIA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2c(Cl)cccc2Cl)c2cccnc21
InChIKey: NUGLLXRTCCDJNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.32, ALogP 3.74, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc2ccccc12
InChIKey: GWAIVUYPBJLEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.32, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): C[C@H](C1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: OMKPWUYWQPHEQL-YNODCEANSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.17, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): Cl.O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: GBMDUJQQSGOIFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Activity at rat alpha7 nAChR expressed in rat GH4C1 cells by patch clamp technique
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1
InChIKey: BEDAXORGISKENF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 444.58, ALogP 4.69, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(NC(=O)CCCCN3CCCCC3)cc2)c1
InChIKey: GPSMKVSMJZWMLK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.53, ALogP 4.91, HBA 3, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2cccc(Br)c2)cc1
InChIKey: AVEAPIPFACEFPD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.38, ALogP 5.71, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: NSQFNGCVKOBFOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 379.49, ALogP 3.58, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc3ccccc23)c2cccnc21
InChIKey: IQEJNMFCUWSNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.43, ALogP 2.98, HBA 5, HBD 1, PSA 77.98, QED 0.61
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccs2)c2cccnc21
InChIKey: UMIQCSRFYTVZEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.45, ALogP 2.49, HBA 6, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CC1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIKey: ZQSUNEZHMZSEPI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIKey: YVFSXNWSBGMSSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.38, ALogP 2.89, HBA 5, HBD 2, PSA 115.33, QED 0.65
Compound (SMILES): CC1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIKey: HSZYUHYWUZFHQT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.41, ALogP 3.45, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): Cc1cccc(C)c1C1CCCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c21
InChIKey: YVEMDDOMFADDOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.53, ALogP 5.09, HBA 5, HBD 2, PSA 115.33, QED 0.42
Compound (SMILES): CC(=O)N1CCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1
InChIKey: SYPFXORROFBXRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 380.49, ALogP 3.02, HBA 4, HBD 1, PSA 65.54, QED 0.75
Compound (SMILES): CN(CCCCC(=O)Nc1ccc(-c2cccnc2)cc1)CCc1ccccn1
InChIKey: DUPNVVSJHGJVRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 388.52, ALogP 4.43, HBA 4, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c(OC)c1
InChIKey: WSOPSHVSBTVWGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.42, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccn4)cc3)CC2)c(OC)c1
InChIKey: KKVXRFAQMOVXOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.61, ALogP 4.1, HBA 6, HBD 1, PSA 66.93, QED 0.45
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccc(Cl)s2)c2cccnc21
InChIKey: PDJITJJLUVVDDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.9, ALogP 3.15, HBA 6, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CC1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIKey: PBNAVZXVQYEEAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.41, ALogP 3.13, HBA 5, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4F)cc3)CC2)c(OC)c1
InChIKey: MVRFCJABGVNBIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.61, ALogP 4.84, HBA 5, HBD 1, PSA 54.04, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccccc4Cl)cc3)CC2)c(OC)c1
InChIKey: KJMFPCFBWFNCEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in rat GH4C1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 508.06, ALogP 5.36, HBA 5, HBD 1, PSA 54.04, QED 0.37
Compound (SMILES): CC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIKey: RTCKEJYEZRHNMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.49, ALogP 4.16, HBA 5, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: HNUBEGYICBQZAF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.43, ALogP 3.52, HBA 5, HBD 2, PSA 115.33, QED 0.62
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1
InChIKey: XMGIXIFACCSGJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 319.32, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1CCc1ccccc1
InChIKey: WAKSZKRJMYPBPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 283.28, ALogP 1.94, HBA 4, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1C1Cc2ccccc2C1
InChIKey: PHBLGVUHSYEHPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.29, ALogP 1.86, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(CCN2CCCC2)c2ncccc12
InChIKey: VTFKTLQZOPMCPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.45, ALogP 3.1, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: QFJMKWALUAWNKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 363.87, ALogP 3.08, HBA 5, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: MOACWANVLBAKLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 349.84, ALogP 2.74, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21
InChIKey: KMZGKMVOTSNHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 409.92, ALogP 2.79, HBA 8, HBD 0, PSA 72.5, QED 0.51
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C(N)=O)C1
InChIKey: VXABPLDWTMIGHB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B by luciferase-coupled assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.49, ALogP 4.16, HBA 5, HBD 2, PSA 115.33, QED 0.59
Compound (SMILES): C[C@@H](c1ccccc1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: GVZYXTWEFIFCIY-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 269.3, ALogP 2.81, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1Cc2ccc(O)c(O)c2C1=O
InChIKey: JZZNHBULSIGYTO-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity expressed in Escherichia coli by PAGE
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 287.29, ALogP 2.95, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1
InChIKey: CNDPSXABBRVWIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.48, ALogP 3.1, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): NCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21
InChIKey: XGXHANFTDNWBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.82, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1cn(CCN2CCCC2)c2ncccc12
InChIKey: UQQXZCYJBZBQSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 389.91, ALogP 3.62, HBA 5, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CNCCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21
InChIKey: CTYXKOVPFGUJOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.9, ALogP 2.45, HBA 8, HBD 1, PSA 81.29, QED 0.56