lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc([125I])c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)CC[C@@H]12
InChIKey: QYYKQPBRFARZNN-XBNSDFDCSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Binding affinity to human sex hormone binding globulin after 30 mins by size-exclusion HPLC analysis
Measurement: Kd = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 806.58, ALogP 3.75, HBA 11, HBD 3, PSA 200.52, QED 0.19
Compound (SMILES): COc1ccc(C[C@H](CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)CS(=O)(=O)C(C)(C)C)C(C)C)C(C)C)cc1
InChIKey: ULLAIBNJTWNIHR-RZFHRRQCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1091.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccncc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccncc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: FBBOJLQFUXLXST-BSVUDGANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1033.37
Compound (SMILES): CC(C)[C@H](NC(=O)CCS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: RCQBXHQIQXTEOF-JJIMUVMESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 851.14, ALogP 2.65, HBA 10, HBD 6, PSA 225.14, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)CCS(=O)(=O)c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCS(=O)(=O)c1ccncc1)C(C)C
InChIKey: DSZLAZZREONMBF-ZZDDQDSOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 893.1, ALogP 1.96, HBA 12, HBD 6, PSA 250.92, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NS(C)(=O)=O)C(C)C
InChIKey: GNUGXIFHXUUNNH-CVRVKDQLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1049.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: SLMNRLLEZHMSPU-GUGFCMTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1131.51
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: QDLUMGCEKCTYNV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV NS2B/NS3 protease transfected in human Huh-7 cells using 7-amino-4-methylcoumarin (AMC) fluorophore-linked peptide substrate Boc-GRR-AMC as substrate by fluoroscence based assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.82, ALogP 3.86, HBA 6, HBD 1, PSA 86.85, QED 0.5
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
InChIKey: XIQQHIURKOKROB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.49, ALogP 6.07, HBA 5, HBD 1, PSA 77.25, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)noc3C(C)C)ccn2)c(OC)c1
InChIKey: HSYSAQACEYOOEZ-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.53, ALogP 6.34, HBA 6, HBD 1, PSA 86.48, QED 0.29
Compound (SMILES): Cc1nnc(NN)n(N)c1=O
InChIKey: KFFPBWZQPPESLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 156.15, ALogP -2.05, HBA 7, HBD 3, PSA 111.85, QED 0.32
Compound (SMILES): CCC(C)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
InChIKey: ONBWBXOALQFMCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.44, ALogP 5.88, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCOCC2)c1
InChIKey: DBWVMDRPEVOBMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 381.45, ALogP 5.26, HBA 5, HBD 1, PSA 60.18, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@H](C)c2ccccc2)c1
InChIKey: ZDGWVGGUWRXRME-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.49, ALogP 6.84, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)c1
InChIKey: ZDGWVGGUWRXRME-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.49, ALogP 6.84, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)noc2C(C)C)ccn1
InChIKey: JIYLOOFZCWHSFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.37, ALogP 4.62, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: MIZDPIXJCBYSCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.46, ALogP 5.99, HBA 4, HBD 1, PSA 68.02, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NC[C@@H](O)[C@H](O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: OSYIVHYBECOWBN-OZFUNFNPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 951.26, ALogP 4.67, HBA 10, HBD 6, PSA 225.14, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: WYRXSOXXXWKZMV-JPKBUWEGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1159.57
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c(OC)c1
InChIKey: BLAZPRXMAUDJQB-YRNVUSSQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.56, ALogP 5.67, HBA 6, HBD 2, PSA 89.13, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c([S+](C)[O-])nc3-c3ccc(F)cc3)ccn2)c(OC)c1
InChIKey: UEKDFQFEWKRBPE-YRNVUSSQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by Cherenkov counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 506.56, ALogP 4.68, HBA 6, HBD 2, PSA 112.19, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: LOKUPUNRYAMDNE-QQPCNUHTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1163.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1cccc2c1OCO2)[C@@H](O)[C@H](O)[C@H](Cc1cccc2c1OCO2)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GNTOIHUPURNRFJ-FNRLYUQUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1219.53
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)CS(=O)(=O)C(C)(C)C)C(C)C)[C@@H](O)[C@H](O)[C@H](Cc2ccc(OC)cc2OC)NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)CS(=O)(=O)C(C)(C)C)C(C)C)c(OC)c1
InChIKey: UJYOCSACOUQPFA-QIKLSGAWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1251.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCc1ccncc1)[C@@H](O)[C@H](O)[C@H](CCc1ccncc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: WXRJJQYBYCSETB-GUGFCMTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1161.54
Compound (SMILES): CCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)[C@@H](O)[C@H](O)[C@@H](CCCCC)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GEOUYMKMXWZOHL-LZHZYYANSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1091.53
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)CC
InChIKey: JVAMRDSFPDHJST-PKWNADQRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1159.57
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)(C)C
InChIKey: SOBDWGJBILHOOO-RSGJQRJLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1159.57
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C1CCCCC1)C1CCCCC1
InChIKey: PXXGBQDYXNAHFL-WKCUNSPISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1211.64
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C1CCCC1)C1CCCC1
InChIKey: BOOMNSQLGHOWKR-DZDDRFLMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1183.59
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C
InChIKey: HTQXUANCQYWUAE-GUGFCMTPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1131.51
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C
InChIKey: IKUCUCLGOWUNPK-UJRGGTNVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1161.45
Compound (SMILES): CC(O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)O
InChIKey: GGOAKCVNIHNGKZ-LFMLPYNYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1135.46
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C
InChIKey: NCVURBUNXKFVGM-YTZZTNMDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 1191.48
Compound (SMILES): CC(C)(C)S(=O)(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C
InChIKey: FFCBZHKIFVPVTH-FSUSXXKCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1207.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: SBEBTTHFBAGBPE-LXOACTCTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 793.02, ALogP 2.58, HBA 8, HBD 8, PSA 208.9, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)Cc1ccccc1)C(C)C
InChIKey: ZEWWGGNGWOKSDF-NXCWDDMZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 879.06, ALogP 4.11, HBA 8, HBD 8, PSA 231.46, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)C(C)C
InChIKey: CFLDTNCMNVSKDS-LXOACTCTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 794.99, ALogP 2.65, HBA 8, HBD 8, PSA 197.32, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: ACUNRNHXDMKZIB-AEKIIXOMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 768.91, ALogP 3.86, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C
InChIKey: MKAPYOQJFUDCSO-XFUVAFNSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 867.06, ALogP 5.91, HBA 8, HBD 6, PSA 175.32, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)C(O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@@H](O)[C@@H](O)C(O)O)C(C)C
InChIKey: BBIQWNYAWKEXSA-BYOMKGFBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1121.25
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: MZBVUVHKHBCOLN-MEBRKDOHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1031.39
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(N(C)C)cc3c2cc1OC
InChIKey: CHEJHTIJWPOIFZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.4, ALogP 2.46, HBA 7, HBD 1, PSA 82.73, QED 0.54
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4ccoc4)cc3c2cc1OC
InChIKey: JENKQRHHCRKJCU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 3.64, HBA 6, HBD 1, PSA 83.4, QED 0.58
Compound (SMILES): COCCNc1cc2c(cnc3cc(OCCOC)c(OC)cc32)c(N)n1
InChIKey: AZABWVYKNQPYTM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 372.43, ALogP 2.46, HBA 8, HBD 2, PSA 100.75, QED 0.44
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncn4C)cc3c2cc1OC
InChIKey: XJQLBUKPFCXVOK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 335.37, ALogP 2.78, HBA 7, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5Nc5ccccc5)c4)cc3c2cc1OC
InChIKey: HFTDPUFJJWAGSQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.59, ALogP 6.93, HBA 8, HBD 3, PSA 107.21, QED 0.2
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5)c4)cc3c2cc1OC
InChIKey: XPBLRWQJIYHWGF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.48, ALogP 5.19, HBA 7, HBD 2, PSA 95.18, QED 0.38
Compound (SMILES): COc1ccccc1Nc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1
InChIKey: DIFGSTYSTPFHSV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.5, ALogP 5.2, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5OCc5ccccc5)c4)cc3c2cc1OC
InChIKey: ILENCXKPKNYBOS-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.6, ALogP 6.77, HBA 8, HBD 2, PSA 104.41, QED 0.21
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4ccccn4)cc3c2cc1OC
InChIKey: FNXNETOYYSMYBO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 332.36, ALogP 3.44, HBA 6, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): COc1cccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)c1
InChIKey: WSQRQAZEPACXCT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.5, ALogP 5.2, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): COc1ccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)cc1
InChIKey: QFULRUKOKBRSMC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.5, ALogP 5.2, HBA 8, HBD 2, PSA 104.41, QED 0.34
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(N4CCCC4)cc3c2cc1OC
InChIKey: QYBLPWYOUIXTHP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 1864 nM (pChEMBL 5.730000019073486)
Descriptors: MW 368.44, ALogP 3, HBA 7, HBD 1, PSA 82.73, QED 0.53
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5CO)c4)cc3c2cc1OC
InChIKey: BAUTZWGIVLAQTR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.5, ALogP 4.68, HBA 8, HBD 3, PSA 115.41, QED 0.32
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(N4CCC(O)CC4)cc3c2cc1OC
InChIKey: UAVLXZLWEHPDMI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.46, ALogP 2.36, HBA 8, HBD 2, PSA 102.96, QED 0.48
Compound (SMILES): COc1cc2c(cc1OCC1CCN(C)CC1)ncc1c(N)nc(-c3ccncc3)cc12
InChIKey: JHRBNIITDPSBMU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 6923 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.52, ALogP 4.16, HBA 7, HBD 1, PSA 86.39, QED 0.48
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5cccc(CO)c5)c4)cc3c2cc1OC
InChIKey: FFWNZIAZKHNJHQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.5, ALogP 4.68, HBA 8, HBD 3, PSA 115.41, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: IXPFLPLQVXPBGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI insect cells using p-tyramine substrate by fluorometric method
Measurement: IC50 = 13.05 nM (pChEMBL 7.880000114440918)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cccnc4)cc3c2cc1OC
InChIKey: KDVOEFHLTJJFPF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.36, ALogP 3.44, HBA 6, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=N)c1C#N
InChIKey: NPIPSHJUDQEVGC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A assessed as cGMP hydrolysis after 60 mins by fluorescence polarization assay using tetramethylrhodamine-tagged cGMP as substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.27, ALogP 4.86, HBA 3, HBD 2, PSA 72.66, QED 0.66
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC
InChIKey: QSSGYSRUMIOURP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.39, ALogP 2.58, HBA 8, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(-n4cnc(C)c4)cc3c2cc1OC
InChIKey: CGULVKYUHPBGPH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.42, ALogP 2.89, HBA 8, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): CCOc1cc2ncc3c(N)nc(-c4cccnc4)cc3c2cc1OCC
InChIKey: SZWBKBGBZNLSTR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 360.42, ALogP 4.22, HBA 6, HBD 1, PSA 83.15, QED 0.54
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)ncc1c(N)nc(-c3cccnc3)cc12
InChIKey: YCCPGMJTPHAWRA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.46, ALogP 5.01, HBA 6, HBD 1, PSA 83.15, QED 0.41
Compound (SMILES): COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: FXKIDMXANLWDBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI cells
Measurement: IC50 = 0.8026 nM (pChEMBL 9.100000381469727)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(-c4cccnc4)cc3c2cc1OC
InChIKey: GVERHDSKRDVXKR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.42, ALogP 3.46, HBA 7, HBD 1, PSA 92.38, QED 0.41
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccc(CO)cc5)c4)cc3c2cc1OC
InChIKey: HVLQLXFZSIVPJQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.5, ALogP 4.68, HBA 8, HBD 3, PSA 115.41, QED 0.32
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCCC1)ncc1c(N)nc(-c3cccnc3)cc12
InChIKey: FRZGIAXJUKGPGL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.55, ALogP 4.69, HBA 7, HBD 1, PSA 86.39, QED 0.33
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5CCO)c4)cc3c2cc1OC
InChIKey: HHLKACXFOZWRPH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.53, ALogP 4.72, HBA 8, HBD 3, PSA 115.41, QED 0.29
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(O)cc3)cc2c1
InChIKey: JSHUCMRTLUIFTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI cells
Measurement: IC50 = 155.59 nM (pChEMBL 6.809999942779541)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(N)c4)cc3c2cc1OC
InChIKey: SSLJECKHDGCAMK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 347.38, ALogP 3.03, HBA 7, HBD 2, PSA 109.17, QED 0.55
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(O)c4)cc3c2cc1OC
InChIKey: MTZKEAVUOVQLKP-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.36, ALogP 3.15, HBA 7, HBD 2, PSA 103.38, QED 0.55
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Br)c4)cc3c2cc1OC
InChIKey: GYYLLBJLGKODFT-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.26, ALogP 4.21, HBA 6, HBD 1, PSA 83.15, QED 0.51
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cccnc4C)cc3c2cc1OC
InChIKey: MNANFNDZMBYIJU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.39, ALogP 3.75, HBA 6, HBD 1, PSA 83.15, QED 0.57
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4ccc(N)nc4)cc3c2cc1OC
InChIKey: AIXRGJAISURDFY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 3.03, HBA 7, HBD 2, PSA 109.17, QED 0.55
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccc(CCO)cc5)c4)cc3c2cc1OC
InChIKey: DIVNIHJWNGYGEI-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.53, ALogP 4.72, HBA 8, HBD 3, PSA 115.41, QED 0.29
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5N)c4)cc3c2cc1OC
InChIKey: MNDPWUVGKCINGR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 438.49, ALogP 4.77, HBA 8, HBD 3, PSA 121.2, QED 0.26
Compound (SMILES): COCCOc1cc2ncc3c(N)nc(-n4cnc(-c5ccccc5)c4)cc3c2cc1OC
InChIKey: ALSVKOSANKRYAG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 441.49, ALogP 4.25, HBA 8, HBD 1, PSA 97.31, QED 0.3
Compound (SMILES): COc1cc2ncc3c(N)nc(-n4ccnc4)cc3c2cc1OC
InChIKey: IFLGOCZGMTYXNK-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.34, ALogP 2.57, HBA 7, HBD 1, PSA 88.08, QED 0.58
Compound (SMILES): COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5F)c4)cc3c2cc1OC
InChIKey: QQLUKCAFNTXLHF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDPK1 by ELISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.47, ALogP 5.33, HBA 7, HBD 2, PSA 95.18, QED 0.36
Compound (SMILES): COCCNc1ccn(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)ccc23)cn1
InChIKey: AKLARZWWYXICKZ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.58, ALogP 4.89, HBA 9, HBD 2, PSA 116.6, QED 0.24
Compound (SMILES): CC1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1cn(C)cn1
InChIKey: LUBMYQCZSBEKRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.38, ALogP 2.22, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc(N2CCC(N3CCN(Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1
InChIKey: FEYQUORVTPSCPR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 607.41, ALogP 6.41, HBA 5, HBD 1, PSA 51.71, QED 0.34
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc(I)cc1
InChIKey: MCFGTOGEQIGOIH-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.14, ALogP 3.27, HBA 4, HBD 1, PSA 84.6, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccc([N+](=O)[O-])cc1
InChIKey: HVXOHQAYPDOUFI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 267.24, ALogP 2.67, HBA 4, HBD 1, PSA 84.6, QED 0.67
Compound (SMILES): CN1C(=O)/C(=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: PYLUXVAFFHTNRU-PEZBUJJGSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.27, ALogP 2.69, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): Cc1coc2c1C(Nc1c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc13)CCC2
InChIKey: WAKRKTFHBVTZPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 461.54, ALogP 4.56, HBA 6, HBD 2, PSA 115.29, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3ncc(C(N)=O)c(Nc4cccc(OC)c4)c3c2)cc1
InChIKey: HVBVNVQRXPVBHE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 463.52, ALogP 3.93, HBA 7, HBD 2, PSA 120.61, QED 0.43
Compound (SMILES): O=S(=O)(c1cccs1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VILRXGUHYYSGJD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 393.44, ALogP 4.08, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(C)C1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PSLQVFULRNRPCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 387.89, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C1CC1
InChIKey: OOIZPRZUUPEOSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 385.88, ALogP 4.39, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1c2ccccc2-c2n[nH]cc2C1C(F)(F)F
InChIKey: UFNKMQYZJQULQP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 413.81, ALogP 4.54, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): N#Cc1ccc(CN2CCC(N3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)cn4)CC3)CC2)cc1
InChIKey: HUFURECDUXVMKN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 512.63, ALogP 3.81, HBA 6, HBD 1, PSA 75.5, QED 0.52
Compound (SMILES): CNc1ccn(Cc2ccccc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cn1
InChIKey: HMPBJXGQRFGDCD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.58, ALogP 4.94, HBA 9, HBD 2, PSA 116.6, QED 0.27
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccs5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: WZTFASVDMINVIL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 576.63, ALogP 6.57, HBA 9, HBD 1, PSA 104.57, QED 0.22
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(-c5cccnc5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: DKVMKJCVCCLKAD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.59, ALogP 5.9, HBA 9, HBD 1, PSA 117.46, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4cc(Cc5ccccc5)cn(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: SEJFSSIRSRIMHC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.63, ALogP 6.43, HBA 8, HBD 1, PSA 104.57, QED 0.21
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4cc(-c5cccnc5)cn(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: PPAKRHMKGUVRPM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.57, ALogP 5.9, HBA 8, HBD 1, PSA 108.23, QED 0.27
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4cc(-c5cnccn5)cn(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: KFDHIQVUEANUNN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of human Pyk2 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.56, ALogP 5.29, HBA 9, HBD 1, PSA 121.12, QED 0.29
Compound (SMILES): N#Cc1cccc2c1C=Cc1ncc(N3CCCCC3)cc1C2O
InChIKey: JWCSZYROKFVMOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR2B receptor expressed in mouse Ltk cells assessed as inhibition of calcium influx by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 317.39, ALogP 3.51, HBA 4, HBD 1, PSA 60.15, QED 0.87
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HMNZAMWLAKXYLG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): NCCCCCCCCCCN
InChIKey: YQLZOAVZWJBZSY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 172.32, ALogP 2.02, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): CN1C(=O)/C(=N\c2ccccc2)c2ccccc21
InChIKey: LUEXNLDVPSVDKD-PEZBUJJGSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 236.27, ALogP 2.78, HBA 2, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=N/c1ccccc1
InChIKey: PXXDPKJIQHPZMV-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR mediated fibrillogenesis assessed as acid-induced protein aggregation turbidity after 1.5 hrs by turbidimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.14, ALogP 3.36, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)C4CCCC4)cc23)c1
InChIKey: BEAHXEHXXCXFAT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 425.51, ALogP 3.8, HBA 6, HBD 2, PSA 111.38, QED 0.62
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccccc23)c1
InChIKey: XCDXNBRLAKWTDV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.33, ALogP 3.09, HBA 4, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: LENKUUPXOOPDDB-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 621.44, ALogP 6.8, HBA 5, HBD 1, PSA 51.71, QED 0.31
Compound (SMILES): Cc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: ZETUOQQJYCOFTD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 236.27, ALogP 3.07, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CNc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RMLHDMTUTOMVIX-WUKNDPDISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 290.35, ALogP 2.79, HBA 5, HBD 2, PSA 96.91, QED 0.85
Compound (SMILES): NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1NC1CCCCC1
InChIKey: WPLUHATWMMJALB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.51, ALogP 3.91, HBA 5, HBD 2, PSA 102.15, QED 0.67
Compound (SMILES): NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1Nc1cccnc1
InChIKey: ZVFYKOJNSWNJIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.45, ALogP 3.31, HBA 6, HBD 2, PSA 115.04, QED 0.53
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(Sc4ccccc4)cc23)c1
InChIKey: NFFVXZCZXFZLTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.49, ALogP 5.24, HBA 5, HBD 2, PSA 77.24, QED 0.46
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(C(=O)N(C)C)cc23)c1
InChIKey: UPRSLNXZNSWEKF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 364.41, ALogP 2.79, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1
InChIKey: HTHSCSZFMKBAET-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by scintillation proximity assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 489.6, ALogP 5.22, HBA 6, HBD 2, PSA 111.38, QED 0.38