lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)NCc1cccc(CNC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(-c5ccsc5)cc3)N4C)c1)[C@@H](c1ccc(-c3ccsc3)cc1)C2
InChIKey: RLTILGBQVNXKRQ-DDZGMJBXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 755.07, ALogP 8.91, HBA 6, HBD 2, PSA 64.68, QED 0.15
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LLOHGZFZQFVZTC-JLZXWRJPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 666.65, ALogP 5.7, HBA 9, HBD 0, PSA 89.79, QED 0.27
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: AFKZQXYPUGXQNH-SESHTJHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 722.76, ALogP 7.26, HBA 9, HBD 0, PSA 89.79, QED 0.13
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1cn(CCCCCCCOC(=O)[C@H]3C4CCC(C[C@@H]3c3ccc(Cl)cc3)N4C)nn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DEQWDXVSVPRQSI-PAASSLRSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 736.78, ALogP 7.65, HBA 9, HBD 0, PSA 89.79, QED 0.12
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCCCCn1ccnn1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ACGWDXHPVXMSNJ-KOQKOIQBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]methyl 3-(4-iodophenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylate from human recombinant NET expressed in african green monkey COS1 cells by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.95, ALogP 3.91, HBA 6, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21
InChIKey: RMYZIRFUCOMQRH-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.42, ALogP 3.6, HBA 6, HBD 1, PSA 86.11, QED 0.67
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3O[C@@H]2CO)ccc1O
InChIKey: POVCYOFRCMBMKD-XMSQKQJNSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 480.43, ALogP 3.16, HBA 10, HBD 5, PSA 159.05, QED 0.29
Compound (SMILES): C[C@@H]1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CIAXXTSXVCLEJK-GPRRHACJSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
InChIKey: WXBBQBYCUTXTJQ-FUIZFARNSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: VMOKZQAQPBUNRW-PXJYGDGDSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 626.52, ALogP -3.07, HBA 17, HBD 11, PSA 289.66, QED 0.12
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(SC)cc2)OCO4)cc1
InChIKey: KDCNFQOPLAMXSF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 475.53, ALogP 4.9, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): CC(C)=CCOc1cc2oc(=O)ccc2cc1O
InChIKey: AWEFUQDNSBBNCR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.26, ALogP 2.84, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): COc1ccc(-c2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3cc(=O)n2N)cc1
InChIKey: VYDRKZGLXMYJQK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 478.55, ALogP 5.55, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1OC
InChIKey: MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 236.22, ALogP 1.82, HBA 5, HBD 0, PSA 57.9, QED 0.76
Compound (SMILES): Cc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: ZHLRBDNNCVOICW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CC(=O)Oc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: TVXBMBSELOOKKI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 322.32, ALogP 3.14, HBA 6, HBD 1, PSA 83.67, QED 0.58
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)OC(C)(C)C)OCO4)cc1
InChIKey: GLQYBHSWTNIFJZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 3.88, HBA 7, HBD 1, PSA 88.02, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2N)OCO4)cc1
InChIKey: BNKGRGSYPOHWKB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCOC(=O)Nn1c(-c2ccc(OC)cc2)c2cc3c(cc2cc1=O)OCO3
InChIKey: GODLQWDKGMKRPW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.37, ALogP 3.11, HBA 7, HBD 1, PSA 88.02, QED 0.75
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(C(C)=O)cc2)OCO4)cc1
InChIKey: BMSSNHJLONKLJW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.47, ALogP 4.38, HBA 7, HBD 2, PSA 107.89, QED 0.42
Compound (SMILES): COc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIKey: SYJMYDMKPSZMSB-AATRIKPKSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 209.2, ALogP 1.95, HBA 4, HBD 0, PSA 61.6, QED 0.56
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminal GST-tagged SIRT1 (193 to 741 amino acid) after 45 mins by spectrophotometry relative to control
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: PWNVOGDWQJPQDN-ZQHSETAFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.59, ALogP 4.09, HBA 9, HBD 1, PSA 146.41, QED 0.38
Compound (SMILES): CC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: ZBPCENUYBCEVJE-OCEACIFDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.49, ALogP 2.37, HBA 10, HBD 2, PSA 172.43, QED 0.31
Compound (SMILES): CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZRVNMEZPZXJOIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Noncompetitive inhibition of yeast Hst2 using NAD+ substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.46, ALogP 5.07, HBA 5, HBD 1, PSA 68.9, QED 0.19
Compound (SMILES): Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIKey: VNYAKMBEQSGVBU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Noncompetitive inhibition of yeast Hst2 using NAD+ substrate
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.49, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: LOTBGJBJYRKOGT-OCOZRVBESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 479.48, ALogP 2.49, HBA 10, HBD 2, PSA 166.64, QED 0.4
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: TZYCCDLCJHIAHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.35, ALogP 1.3, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): COCCOCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: FOURIWOYGUHXMN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 20410 nM (pChEMBL 4.690000057220459)
Descriptors: MW 416.48, ALogP 0.96, HBA 9, HBD 2, PSA 128.74, QED 0.49
Compound (SMILES): O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: UKRGHRHHBNLNDD-UHFFFAOYSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Inhibition of recombinant human brain INPP5A expressed in Escherichia coli incubated for 10 mins by malachite green reagent based phosphate assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 462.03, ALogP -0.43, HBA 8, HBD 8, PSA 267.04, QED 0.23
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Cellular Assay: Inhibition of AKT was measured by Western blots using specific antibodies against phospho-Ser473-AKT in HT-29 lung cancer cells. Inhibition of the phosphorylation of AKT and its downstream targets was measured by Western blotting using rabbit polyclonal antibodies to phospho-Ser473-AKT, phospho-Thr308-AKT, total-AKT, phospho-Ser9-GSK3β, phospho-Ser21-GSK3β, phospho-Ser241-PDK1 and phospho-Thr389p70S6-kinase (New England Biolabs/Cell Signaling Technology Inc.) using β-Actin as a loading control as described in Mol Cancer Ther 7:2621 (2008). Bands corresponding to phospho-Ser473-AKT and total AKT were quantified using Eagle Eye software (BioRad) and Kodak X-Omat™ Blue XB (NEN™, Life Science Products). Cell growth inhibition was determined using a microcytotoxicity assay and apoptosis was measured as described in Mol Cancer Ther 7:2621 (2008).
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: VPHQWEXBHGIBGV-OCOZRVBESA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Silico Screening Assay: KT1 PH domain small molecule inhibitors were identified using the crystal structure of the AKT1 PH domain bound by PtdIns(1,3,4,5)P4 as descried in Thomas C C, Deak M, Alessi D R, van Aalten D M, High-resolution structure of the pleckstrin homology domain of protein kinase b/AKT bound to phosphatidylinositol (3,4,5)-trisphosphate, Curr Biol 12:1256 (2002), which is hereby incorporated by reference in its entirety, using a pharmacophore query search of the National Cancer Institute database. The high-resolution crystal structure of the isolated PH domain of human AKT1 in complex Ins(1,3,4,5)P4 was utilized to define a pharmacophore pocket for screening using Unity in Sybyl (version 7.2; Tripos Inc., St Louis, Mo.). The pharmacophore pocket included all the residues of the AKT1 crystal structure within 5 Å of the Ins(1,3,4,5)P4 binding site, i.e., Lys14, Arg15, Gly16, Gtu17, Tyr18, Ile19, Lys20, Thr21, Arg23, Pro24, Arg25, Lys39, Pro51, Leu52, Asn53, Asn54, Phe55, Gln79, ile84, Glu85, Arg86 and Phe88, and attributes to various atoms on the ligand and/or protein binding site were assigned. The defined pharmacophore pocket was then used to search virtual chemical databases and candidate compounds were identified. Various docking orientations were analyzed on the basis of FlexX scores, G-score, and X-score.
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.48, ALogP 2.79, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NLVWDGQCMVBWDD-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: GPEAKTSELXSASN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.86, ALogP 6.15, HBA 3, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1
InChIKey: HDMQKADUFHATFZ-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 1.87, HBA 5, HBD 3, PSA 94.28, QED 0.45
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: OHXZOAPLKFBSPO-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 350.4, ALogP -0.52, HBA 9, HBD 4, PSA 125.19, QED 0.58
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CCC2)[C@@H](O)[C@H]1O
InChIKey: OWZJSHUHYXQQIH-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 364.43, ALogP -0.13, HBA 9, HBD 4, PSA 125.19, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: WBEFUVAYFSOUEA-PQMHYQBVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 286.24, ALogP 2.13, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UMPNKZORJDFNCA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by para-nitroanilide release assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.01, ALogP 2.61, HBA 7, HBD 1, PSA 112.81, QED 0.56
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XROLQKSRXCUQAD-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.39, ALogP 1.51, HBA 9, HBD 4, PSA 125.19, QED 0.35
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2Cc3cnc(CO)n3C2=O)CC1
InChIKey: PJHHHEVXZRKZJY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin by para-nitroanilide release assay
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 517.01, ALogP 2.82, HBA 7, HBD 1, PSA 112.81, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QJASBJLIRRYHNM-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.4, ALogP 1.66, HBA 9, HBD 4, PSA 125.19, QED 0.34
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(C)(C)O)c2)c1
InChIKey: MMQLCGFOEBSWCN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.91, ALogP 6.88, HBA 3, HBD 1, PSA 42.35, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1
InChIKey: PLESVMIYTJFJPE-CXUHLZMHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 2.17, HBA 4, HBD 2, PSA 74.05, QED 0.64
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WJGVCGYKHQZFKY-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.42, ALogP 1.91, HBA 9, HBD 4, PSA 125.19, QED 0.32
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PUEDTBNXXLQHND-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 566.42, ALogP 2.05, HBA 9, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: KKPXMFGSPSGBQW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.48, ALogP 7.87, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): OCc1ccc(Oc2cccc(-c3c(-c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: YRWXCMJJJAVQPM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.93, ALogP 7.51, HBA 3, HBD 1, PSA 42.35, QED 0.31
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IRYOLFKGTYJEPS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.42, ALogP 6.81, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: RLNMZAJKGCKXRV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 485.51, ALogP 8.31, HBA 3, HBD 0, PSA 31.35, QED 0.24
Compound (SMILES): COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1
InChIKey: WPHKUMCSOVGQCK-GDNBJRDFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured after 20 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): Oc1ccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: UKWXHXYFJQOHLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.48, ALogP 8.01, HBA 3, HBD 1, PSA 42.35, QED 0.28
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21
InChIKey: JIWJNEVCSMZRGO-ZROIWOOFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate by fluorimetry
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.69, ALogP 3.96, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): OCc1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: JZHGBILVGRSOHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.51, ALogP 7.8, HBA 3, HBD 1, PSA 42.35, QED 0.27
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: CQEKMSRTDPXHST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AIZFRFCHCJRXFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q60644
Assay: Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA1 mRNA expression
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.56, ALogP 8.53, HBA 3, HBD 1, PSA 42.35, QED 0.25
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(CO)cc2)c1
InChIKey: PPAHYKJOKMIXNQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as effect on secreted alkaline phosphatase by LAFbeta assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 409.41, ALogP 6.51, HBA 3, HBD 1, PSA 42.35, QED 0.42
Compound (SMILES): CCOC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GRZWSROLFGURHJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.92, ALogP 4.02, HBA 8, HBD 3, PSA 114.83, QED 0.44
Compound (SMILES): CCC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: JVYRZEUKHPHYCW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.95, ALogP 3.82, HBA 7, HBD 2, PSA 96.81, QED 0.5
Compound (SMILES): COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: HHYZCHIATOFILW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.92, ALogP 3.65, HBA 8, HBD 2, PSA 106.04, QED 0.52
Compound (SMILES): COC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIKey: GOALVSVFDUWXLQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human recombinant PDE11
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.89, ALogP 3.63, HBA 8, HBD 3, PSA 114.83, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: ROQGQXPJYADRGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: NLPPLQGIDGYULU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.52, ALogP 2.07, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: VALDZIMELUPOME-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: XDZOIFDRIKSTAY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.51, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIKey: INKFULVHFNENLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.57, ALogP 2.47, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(C(=S)NCc2ccccc2)CC1
InChIKey: HKKARTJTFOQKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.49, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
InChIKey: KMKBEESNZAPKMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 receptor expressed in HEK293A cells by calcium mobilization assay
Measurement: EC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.57, ALogP 6.79, HBA 3, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DZEKZLIXNYUATR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.45, ALogP 6.12, HBA 4, HBD 0, PSA 56.26, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIKey: PKMNMSCDYRNEDJ-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.51, ALogP 5.28, HBA 4, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: JUZWEMPFFFBUCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation after 8 hrs by Griess reaction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to LPA1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIKey: ZPEBYGRZMWFEJS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity to LPA3
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.29, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CWVWMDVAAGIKEJ-IBYINHFXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 3.15, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): CNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XJPCNUDKTWEBSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.41, ALogP 2.76, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AVHPWUACYYPSMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 328.44, ALogP 3.15, HBA 3, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: CQNQTEGBNDNNMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): CC(C)NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BNWDHFFDZARHMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCNC3CCCC3)c12
InChIKey: HTHJJCBRKUSTFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.5, ALogP 4.08, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AHCAMFIUFHMBFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 328.44, ALogP 3.1, HBA 3, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XTGQHXCVZRGUAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.46, ALogP 3.49, HBA 3, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIKey: GRBCPJNRLNFZRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.48, ALogP 3.64, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO cells assessed as inhibition of (R)-(-)-DOI hydrochloride-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74