lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc([C@H]2CCCC[C@H]2O)cc1C(F)(F)F
InChIKey: MENRRRXHFQYXDW-DGCLKSJQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.27, ALogP 3.6, HBA 2, HBD 1, PSA 44.02, QED 0.85
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)c(O)c2n(C)c1=O
InChIKey: JYLPPQVMEIEYRY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.28, ALogP 0.94, HBA 5, HBD 2, PSA 80.02, QED 0.69
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: VTTRFTSEAVQHSR-MAUKXSAKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.4, ALogP 4.09, HBA 5, HBD 1, PSA 67.17, QED 0.75
Compound (SMILES): COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1
InChIKey: SRISCUOQTDYYHZ-PKOBYXMFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1
InChIKey: DIVLZGMOXGKIOU-QFBILLFUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.38, ALogP 4.08, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCc1ccccc1
InChIKey: VUQMYHHPJSYQNN-XUZZJYLKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.5, ALogP 5.66, HBA 5, HBD 1, PSA 67.17, QED 0.42
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCN1CCOCC1
InChIKey: SIMNHPGTUXYIRW-NZQKXSOJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.54, ALogP 3.79, HBA 7, HBD 1, PSA 79.64, QED 0.57
Compound (SMILES): COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCc1cccnc1
InChIKey: OWLHVXVPQWFVKL-WIOPSUGQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCc1cccnc1
InChIKey: NDZOHKAXFDFNIC-WIOPSUGQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.54, ALogP 5.49, HBA 6, HBD 1, PSA 80.06, QED 0.34
Compound (SMILES): COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC
InChIKey: HUVCXVMEQIZCIY-FXAWDEMLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.46, ALogP 4.11, HBA 6, HBD 1, PSA 76.4, QED 0.58
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: NHWFEYYJOLZGNB-XUZZJYLKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 458.56, ALogP 4.18, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YSFGCARYACLFDS-WIOPSUGQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 471.61, ALogP 4.1, HBA 7, HBD 1, PSA 73.65, QED 0.47
Compound (SMILES): COc1cc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)cnc2cc1OC1CCN(C)CC1
InChIKey: QBOYVPOZZYKQRT-NZQKXSOJSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.54, ALogP 4.56, HBA 6, HBD 1, PSA 70.41, QED 0.62
Compound (SMILES): N#Cc1cnc2ccc(-c3cccc(CN4CCOCC4)c3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: ZSFBXECHPWLXOZ-LITSAYRRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: XZLGYNGUWUQCLQ-WIOPSUGQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.49, ALogP 5.2, HBA 4, HBD 2, PSA 74.73, QED 0.49
Compound (SMILES): N#Cc1cnc2ccc(-c3ccc(CN4CCOCC4)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: IJICIGXZTZGSSZ-LITSAYRRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1N[C@@H]1C[C@H]1c1ccccc1
InChIKey: VIGFESXSWDXMJU-LMSSTIIKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.58, ALogP 5.57, HBA 5, HBD 1, PSA 61.18, QED 0.41
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): COc1ccc(CNCC2(N3CCN(C(=O)[C@H]4CN(C(C)C)C[C@@H]4c4ccc(Cl)cc4)CC3)CCCCC2)cc1F
InChIKey: UQIQXCRYYCAMIP-WDYNHAJCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Binding affinity to mouse MC4R
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 585.21, ALogP 5.55, HBA 5, HBD 1, PSA 48.05, QED 0.42
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: INTNFBLOCHQCER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.58, ALogP 3.49, HBA 6, HBD 0, PSA 58.14, QED 0.54
Compound (SMILES): CCCCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)cc21
InChIKey: GHBSODKXXQMXAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.63, ALogP 4.27, HBA 6, HBD 0, PSA 58.14, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRK A
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO at mu-opioid receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1
InChIKey: UNFZPHVBNJIVHW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 2.01, HBA 6, HBD 2, PSA 83.33, QED 0.65
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CC[C@@H](CNS(=O)(=O)/C=C/c2ccc(-c3ccc(Cl)s3)s2)C1
InChIKey: NMADZMIBEVCFDZ-XLCPLWEUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 577.2, ALogP 5.18, HBA 7, HBD 1, PSA 82.61, QED 0.4
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccccc1OC
InChIKey: XLYUKWSGXILQAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.26, ALogP 2.86, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 by fluorimetric assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: IWWRTALIWLJHPL-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 416.39, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on CHO cell membranes.
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 by fluorimetric assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: IWWRTALIWLJHPL-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 416.39, ALogP 3.12, HBA 4, HBD 1, PSA 64.15, QED 0.78
Compound (SMILES): CCC1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LYBMCJPGVRWSJK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.56
Compound (SMILES): Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C(F)(F)F
InChIKey: OXAWPPBELKHOLO-YQDUUYOCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.36, ALogP 2.79, HBA 4, HBD 1, PSA 64.15, QED 0.61
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2C1CC1
InChIKey: PAHQIDQIWNHKDU-ISGGMURCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 460.42, ALogP 3.65, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccccc1
InChIKey: WPHMUXWMCFNMCS-UJONTBEJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 510.48, ALogP 4.48, HBA 4, HBD 1, PSA 64.15, QED 0.39
Compound (SMILES): Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C2Cc1ccc(F)cc1
InChIKey: SHXFVDFLOALCAW-UJONTBEJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 528.47, ALogP 4.62, HBA 4, HBD 1, PSA 64.15, QED 0.38
Compound (SMILES): CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N
Target: Ryanodine receptor (SINGLE PROTEIN), Bemisia tabaci
UniProt: I3VR33
Assay: Binding affinity to Myzus persicae (green peach aphid) ryanodine receptor by radioligand binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 483.15, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.58
Compound (SMILES): O=C(O)COn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc21
InChIKey: OUDJMDZZHKVBNB-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 313.27, ALogP 2.12, HBA 6, HBD 1, PSA 107.49, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 424.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(Cc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: IBOXMUIHNFMJTF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 522.65, ALogP 4.67, HBA 6, HBD 0, PSA 58.14, QED 0.34
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(CCc4ccccc4)C(=O)CO5)CC3)cccc2n1
InChIKey: PNQPSLZAXAGIOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 536.68, ALogP 4.71, HBA 6, HBD 0, PSA 58.14, QED 0.31
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cc(F)c5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: NHWFUZYIOHEXGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4F)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: ORRRWUZIONHTFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 464.54, ALogP 3.23, HBA 6, HBD 0, PSA 58.14, QED 0.56
Compound (SMILES): CCN1C(=O)COc2ccc(CN3CCN(CCOc4cccc5nc(C)ccc45)CC3)c(F)c21
InChIKey: IVTUNYRYCDBVQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 478.57, ALogP 3.62, HBA 6, HBD 0, PSA 58.14, QED 0.52
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CHO cell membranes.
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by fluorimetric assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human cFMS
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: UDXAWWYJIGJLRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.55, ALogP 3.1, HBA 6, HBD 0, PSA 58.14, QED 0.58
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cell membranes.
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 by fluorimetric assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 364.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFR
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human cytoplasmic domain of VEGFR-2 by time-resolved fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor delta 1 binding affinity was determined by inhibition of binding of [3H]DADLE to rat brain membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 by fluorimetric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human VEGFR1
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CCOc1cccc2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C
InChIKey: HELZIKAUHCHWMC-WQLSENKSSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged intracellular domain of IR by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 2.65, HBA 7, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): COc1ccc(COC(CCCCCC(=O)NO)C(=O)Nc2ccccc2)cc1
InChIKey: FQAZXPMITHVSOG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in HeLa cell lysates
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.48, ALogP 3.68, HBA 5, HBD 3, PSA 96.89, QED 0.29
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 14772.4 nM (pChEMBL 4.829999923706055)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VGFR3
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 using [3H][D-Ala2, D-Leu5]-enkephalin as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 using [3H]-U-69,593 as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]p-Cl-DPDPE from delta opioid receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned kappa opioid receptor
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12R (unknown origin) expressed in HEK293 cells assessed as restoration of cAMP reduction
Measurement: IC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity to kappa opioid receptor in rat brain membrane
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12R stably expressed in HEK293 cells assessed as inhibition of MeSADP-induced cAMP accumulation preincubated with compound for 30 mins followed by MeSADP addition by cAMP-GloTM assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YQNZUKAKYJMEFE-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in rat brain membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in rat platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation incubated for 5 mins prior to ADP-challenge by light transmission-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 in human whole blood assessed as suppression of ADP-induced decrease in PGE1-induced VASP phosphorylation measured after 10 mins by immunostaining based flow cytometric analysis
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 17009.8 nM (pChEMBL 4.769999980926514)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 20464 nM (pChEMBL 4.690000057220459)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 6378.7 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23