lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
InChIKey: WBAWUASZGVESNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.32, ALogP 2.6, HBA 7, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1
InChIKey: QPQYGSJBZGMXHI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: AEDVPHAKDUNUHG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.32, ALogP 2.07, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: ONHOEPQQKCJUSE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 283.29, ALogP 2.27, HBA 5, HBD 4, PSA 98.24, QED 0.43
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KSGAXVJQIURHFA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KRFQWVXRVPHWCH-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: ILEKMJJREWCPRD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12
InChIKey: FEZGMOSKDRYDFY-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 445.46, ALogP 1.89, HBA 9, HBD 5, PSA 194.66, QED 0.34
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12
InChIKey: WWGMCCMWXAGEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1c(Sc2ccc3ccccc3c2)oc2nc(N)nc(N)c12
InChIKey: IIQMDNNJGHZXKR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii DHFR at 37 degC by spectrophotometry
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 322.39, ALogP 4, HBA 6, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1c(Sc2c(Cl)cccc2Cl)oc2nc(N)nc(N)c12
InChIKey: GYNNMKDPYDNNQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 341.22, ALogP 4.15, HBA 6, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: KOULRJAJSBRSFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1
InChIKey: CEZZBCMZOCJIEY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.35, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCCCC1
InChIKey: RHMXRUDDABBEME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human mixed sex human liver microsomes assessed as reduction in conversion of [3H]-cortisone to [3H]-cortisol pre-incubated for 15 mins before [3H]-cortisone addition in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 262.4, ALogP 3.01, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIKey: GHQYAKZDBZTTSS-RUDMXATFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 377.23, ALogP 4.37, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: JSASWRWALCMOQP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 >= 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1
InChIKey: NWDZABZKWUKYGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): Cc1c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)oc2nc(N)nc(N)c12
InChIKey: SCAGPVXSZNKRRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 412.29, ALogP 4.42, HBA 6, HBD 2, PSA 90.96, QED 0.48
Compound (SMILES): COc1ccccc1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: KXIZKURDZSSNBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1cccc(Sc2oc3nc(N)nc(N)c3c2C)c1
InChIKey: HFIVKEUYLXPISD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 302.36, ALogP 2.86, HBA 7, HBD 2, PSA 100.19, QED 0.77
Compound (SMILES): COc1ccc(Sc2oc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: NCEGDNXACJCNGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 332.39, ALogP 2.86, HBA 8, HBD 2, PSA 109.42, QED 0.75
Compound (SMILES): Cc1cccc(C(C)C)c1Sc1oc2nc(N)nc(N)c2c1C
InChIKey: FRCJZUGCJHVMGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR at 37 degC by spectrophotometry
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 328.44, ALogP 4.28, HBA 6, HBD 2, PSA 90.96, QED 0.75
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N
InChIKey: RDWGKVFCNRXSNW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.4, ALogP 2.78, HBA 4, HBD 1, PSA 71.58, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: QQPRKWVAAAEILV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.49, ALogP 2.69, HBA 6, HBD 1, PSA 97.36, QED 0.71
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CNC3CCC3)cc2)C1
InChIKey: SNTYDMTYFDXPJP-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.92, ALogP 4.31, HBA 3, HBD 2, PSA 35.5, QED 0.84
Compound (SMILES): CC(=O)N(Cc1ccc([C@H]2CN(C)CCc3cc(Cl)c(O)cc32)cc1)C1CCC1
InChIKey: DUJWQCUJEVGZHQ-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.96, ALogP 4.57, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIKey: GMKSWUJYABRINI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 422.57, ALogP 4.52, HBA 2, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): Cc1cccc2c1C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: RQGFSTVIFKBKGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): CCc1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: FWLPFLWMHMGKPS-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 417.49, ALogP 3.44, HBA 5, HBD 1, PSA 84.47, QED 0.64
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as decrease in Abeta42 level after 24 hrs by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ZTKOUSVWVUFWQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.56, HBA 4, HBD 3, PSA 88.73, QED 0.4
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1
InChIKey: HEHKUMIGMLBRDW-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.02, ALogP 3.98, HBA 4, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C)S(=O)(=O)c3ccccc3)cc2)C1
InChIKey: FDYARYSVVYXICE-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.02, ALogP 4.49, HBA 4, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: NNJVHRDAROUEEZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)CC2CC(=O)O
InChIKey: QXZBMZCHBSRYEQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): Cc1cccc2c1C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)CC2CC(=O)O
InChIKey: LYHDMCHAMJFTNL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.6, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccc(Cl)cc21
InChIKey: CIBXWQVHSMWQOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(N)cc3CC[C@@H]21
InChIKey: WUHZOOKLPVGRAI-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccc(NS(C)(=O)=O)cc3CC[C@@H]21
InChIKey: NUYPKYQEAJIFFC-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.94, ALogP 3.35, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2cc(Cl)ccc21
InChIKey: IQFLDKBWKHEUQY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Cl)cccc21
InChIKey: GTRLLSQFXNMEFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.01, ALogP 5.17, HBA 2, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-CYYXOFGOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: FQUQVJCZFGUICL-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.96, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: VOTBDUBBSJTEPA-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.92, ALogP 4.12, HBA 3, HBD 3, PSA 64.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: ONNVZWUGBZVDOD-PZJWPPBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.91, ALogP 4.55, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): O=C(O)C[C@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-DPQZDQFZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: AJHBTWPEUQMWQP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.57, ALogP 4.27, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)N1CCC2(CC1)CC(CCO)c1cccc(Br)c12
InChIKey: FIAGRZHTDXBMMS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 487.48, ALogP 5.19, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N)c3CC[C@@H]21
InChIKey: VLPGZLXTGTZSSM-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.84, ALogP 3.56, HBA 3, HBD 2, PSA 49.49, QED 0.73
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: ZAMASFSDWVSMSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.81, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C#N)c3CC[C@@H]21
InChIKey: CXUYOOFBSRHYSG-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.84, ALogP 3.85, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): COC(=O)c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: TZMNVWQJGVVEND-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.86, ALogP 3.77, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: RANYBZPZDFYJIV-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 329.83, ALogP 3.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21
InChIKey: BXQUKLOIAUHWPJ-PKOBYXMFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.72, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21
InChIKey: DCYQDLXNSVPRHU-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1371 nM (pChEMBL 5.860000133514404)
Descriptors: MW 341.84, ALogP 3.79, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CO)c3CC[C@@H]21
InChIKey: FZRWUKVGDQMBQT-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 343.85, ALogP 3.47, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIKey: XVAIBFITQWHLML-NZQKXSOJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 396.92, ALogP 4.11, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/O)c3CC[C@@H]21
InChIKey: QVUZSJNQXRQOLM-DTKOAWRHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.85, ALogP 3.79, HBA 4, HBD 2, PSA 56.06, QED 0.46
Compound (SMILES): CO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XSNJPPIVERUUQP-OMJZWIOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 370.88, ALogP 3.96, HBA 4, HBD 1, PSA 45.06, QED 0.64
Compound (SMILES): CCO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: HSUMSZZOHVUKPB-ROZQTZPBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.91, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21
InChIKey: YUNGHULYKDVTOC-JJQUOXMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.98, ALogP 5.53, HBA 4, HBD 1, PSA 45.06, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/Oc4ccccc4)c3CC[C@@H]21
InChIKey: GTVFZXONQFRIKN-WBBPVWTJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 432.95, ALogP 5.39, HBA 4, HBD 1, PSA 45.06, QED 0.45
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIKey: ALORGORVZSRMKI-AZGAKELHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 414.94, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIKey: ZFVZMDQRPQIZMH-UKILVPOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.92, ALogP 5.56, HBA 4, HBD 1, PSA 66.61, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RGAFBRYQCWMODS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by enzyme kinetics assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.55, ALogP 5.33, HBA 5, HBD 0, PSA 50.03, QED 0.26
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)c(C(C)C)c1
InChIKey: FYQINMHHASKUOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Lineweaver-Burke plot
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 422.57, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): COc1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: PZVTYIIWLUKKIK-AZGAKELHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.95, ALogP 5.66, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-OAHLLOKOSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at P2X4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)c(C(C)C)c1
InChIKey: OVCKKPHWMFYONV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Lineweaver-Burke plot
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.53, ALogP 5.58, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccs4)c3CC[C@@H]21
InChIKey: PRPIHWHFWBQGCY-NZQKXSOJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.95, ALogP 5.71, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIKey: OPAOHONEUXVLNP-LADGPHEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.91, ALogP 5.04, HBA 3, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of GST-tagged recombinant human CDK2/cyclin E expressed in insect SF-9 cells after 10 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
InChIKey: QDYYSPGKYXWGSL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by amplex red assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.47, ALogP 4.72, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIKey: RIAYIRFYWCEXLV-UXBLZVDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccnc4)nn23)cc1OCC1CC1
InChIKey: DFHBSRVTPHLECE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D in U937 cells assessed as cAMP accumulation
Measurement: EC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 408.41, ALogP 4.85, HBA 6, HBD 0, PSA 61.54, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NYOUWNQJCVZGBR-ZVVXMFRTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 653.79, ALogP 0.73, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: YBYMKNFNNNSTAX-GMTSZFNJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: NNWTYMHQMMPOOT-AFEGWXKPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1)Cc1ccccc1
InChIKey: UENCACMFJICPLI-HEVIKAOCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 809.93, ALogP -0.26, HBA 8, HBD 9, PSA 277.8, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ORYWRHNGBVOBHL-XFQWPLCWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJUBFBDOZXYEPW-IMKBVMFZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XVDUHIYVXSMUJO-PXLJZGITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 835.97, ALogP 0.22, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DVNWJYATAPNBQI-PDHQKIGBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BRQLNASGHKQEIB-KVBYWJEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SMOLPOMQFBNJFJ-ZPGRZCPFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 849.99, ALogP 0.61, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KJIJKOIUSIULPV-QOEXFKEZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UFTHOJUCAJELPF-FSEITFBQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IFVMGZUEGABMFC-BCRBLDSWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 864.02, ALogP 1, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: QEQSYHIYQPZYMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.88, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BEWZDJYSVBMQJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.39, ALogP 2.11, HBA 10, HBD 1, PSA 103.07, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1OC
InChIKey: IFYDDUABVTWOCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.52, ALogP 3.73, HBA 11, HBD 1, PSA 112.3, QED 0.4
Compound (SMILES): [O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: WEZKAVBVBABLRE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.41, ALogP 4.09, HBA 6, HBD 0, PSA 75.59, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LWSWLSGAKCSXBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: QZUCRZKNXXRCTI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 in human PMBL by enzyme immunoassay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): CCC(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: WUIDPYLIBFVBIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.42, ALogP 3.26, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: XWFVJTIKQWQNID-KAACBLBJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Measure of Agonist Potency at human P2Y purinoceptor 2 (hP2Y2) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.18, ALogP -1.84, HBA 11, HBD 7, PSA 255.14, QED 0.2
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: AQMNFHDKMYQSLM-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1OC)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XFCUXOVAZJSYFN-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: MVYBTKBQHTXWBA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 552.58, ALogP 4.78, HBA 9, HBD 1, PSA 129.83, QED 0.29
Compound (SMILES): O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
InChIKey: OVACCXPNQSWBBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.25, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: PFCZHZXBHLCYQX-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 518.61, ALogP 4.87, HBA 7, HBD 1, PSA 99.39, QED 0.35
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: AAVLZBRYSUDDNJ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 501.37, ALogP 6.05, HBA 5, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-SNVBAGLBSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant PKCbeta1 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1
InChIKey: SEBVWAFSMXRBNF-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.44, ALogP 1.93, HBA 11, HBD 3, PSA 137.75, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1
InChIKey: PBBVMKJEAHQRJG-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 532.6, ALogP 7.05, HBA 5, HBD 1, PSA 92.91, QED 0.19
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PPRQYPUZIMEEKB-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.43, ALogP 4.06, HBA 5, HBD 0, PSA 75.92, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: OCSRDWUUZPIFLH-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.42, ALogP 3.46, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: HNIDATBYDXCKRE-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 341.37, ALogP 2.91, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: PQVFTFGHDAAJKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [I125]RTI-55 from human DAT transfected in human HEK293 cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.42, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.79
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]MTBZ from VMAT2 in rat whole brain vesicles by liquid scintillation spectrophotometry
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: SVAJWTUKSSVNFJ-IIBFRMEYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 455.6, ALogP 6.41, HBA 4, HBD 0, PSA 46.61, QED 0.29