lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O
InChIKey: KVJHGDWWJPYLFA-ISZNMFDMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 732.84, ALogP -1.41, HBA 11, HBD 9, PSA 291.17, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O
InChIKey: FIKWFNMSLXSBKM-ROQCDXFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 544.65, ALogP 1.25, HBA 7, HBD 5, PSA 192.51, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@H](C#N)CCC(N)=O
InChIKey: GHHFOSAEMGSHLQ-DWRORGKVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 510.64, ALogP 0.85, HBA 7, HBD 5, PSA 192.51, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)CCC(N)=O)C(C)C)no1
InChIKey: QAZVXFDIRFBZIA-BOSXTWCSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 519.6, ALogP 0.05, HBA 8, HBD 5, PSA 209.31, QED 0.23
Compound (SMILES): Cc1ccc(C(O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: TUYWTLYYWZMLQR-CCEZHUSRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.51, ALogP 5.81, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: LQDJIEFIANEGKH-SAPNQHFASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.59, ALogP 6.8, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): O=c1c(/C=C/C(O)c2ccc(Cl)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: WZZIDCZORGVJEP-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.92, ALogP 6.15, HBA 4, HBD 1, PSA 59.67, QED 0.51
Compound (SMILES): O=c1c(/C=C/C(O)c2ccc(F)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: FYRVGWOXODMPCS-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 408.47, ALogP 5.64, HBA 4, HBD 1, PSA 59.67, QED 0.57
Compound (SMILES): O=c1c(/C=C/C(O)c2ccc(C(F)(F)F)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: QFIBOJJYYFXFNI-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 458.48, ALogP 6.52, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): O=c1c(/C=C/C(O)c2ccc([N+](=O)[O-])cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: IGKOLOXHZKWTQS-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 435.48, ALogP 5.41, HBA 6, HBD 1, PSA 102.81, QED 0.39
Compound (SMILES): N#Cc1ccc(C(O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: GXENTTDWXYWLFX-BUHFOSPRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 415.49, ALogP 5.37, HBA 5, HBD 1, PSA 83.46, QED 0.59
Compound (SMILES): O=C(/C=C/c1c(O)cccc1OCC1CCCCC1)c1ccc(O)cc1
InChIKey: UGAOAGUVYDZABX-BUHFOSPRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.43, ALogP 4.95, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): COc1cccc2occ(/C=C/C(=O)c3ccc(O)cc3)c(=O)c12
InChIKey: IEYPLMKMSZZRSV-JXMROGBWSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.32, ALogP 3.4, HBA 5, HBD 1, PSA 76.74, QED 0.59
Compound (SMILES): CC(C)COc1cccc2occ(/C=C/C(=O)c3ccc(O)cc3)c(=O)c12
InChIKey: VDGNRKOBPNXCBN-DHZHZOJOSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.4, ALogP 4.43, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(O)cc1
InChIKey: FAFSTOKUBQAMKD-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.46, ALogP 5.35, HBA 5, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccccc1
InChIKey: RXYDHCNEOSRSEN-CCEZHUSRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.46, ALogP 5.65, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): COc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: JXNHMLRRQFEIRS-NTCAYCPXSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.49, ALogP 5.66, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: HPMDKUASHQRBCI-CCEZHUSRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.49, ALogP 5.96, HBA 4, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: AJNHJMAPMQYZQB-SAPNQHFASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 444.57, ALogP 6.95, HBA 4, HBD 0, PSA 56.51, QED 0.3
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(Cl)cc1
InChIKey: RSZOEBMHNSMXGD-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.91, ALogP 6.3, HBA 4, HBD 0, PSA 56.51, QED 0.35
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(F)cc1
InChIKey: MODRMXVUYMIDKJ-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 5.79, HBA 4, HBD 0, PSA 56.51, QED 0.38
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: LFTVJOCAZBSGNL-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.46, ALogP 6.67, HBA 4, HBD 0, PSA 56.51, QED 0.31
Compound (SMILES): O=C(/C=C/c1coc2cccc(OCC3CCCCC3)c2c1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FPALVCAAIXZECY-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.46, ALogP 5.56, HBA 6, HBD 0, PSA 99.65, QED 0.21
Compound (SMILES): N#Cc1ccc(C(=O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: OZSBGRALOHGMHO-BUHFOSPRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.47, ALogP 5.52, HBA 5, HBD 0, PSA 80.3, QED 0.39
Compound (SMILES): COc1cccc2occ(/C=C/C(O)c3ccc(O)cc3)c(=O)c12
InChIKey: VVRVSSSNKLMIDS-JXMROGBWSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.33, ALogP 3.25, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC(C)COc1cccc2occ(/C=C/C(O)c3ccc(O)cc3)c(=O)c12
InChIKey: MKXQGQSODXUMAB-DHZHZOJOSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.41, ALogP 4.28, HBA 5, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): O=c1c(/C=C/C(O)c2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: UJGPSBOMIURMMK-SDNWHVSQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.48, ALogP 5.2, HBA 5, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): O=c1c(/C=C/C(O)c2ccccc2)coc2cccc(OCC3CCCCC3)c12
InChIKey: RKCGYWYYMGSAEP-CCEZHUSRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.48, ALogP 5.5, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): COc1ccc(C(O)/C=C/c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: ANGDVNGZHOCRPF-NTCAYCPXSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse pro-B Y16 cells after 48 hrs by WST1 assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.51, ALogP 5.51, HBA 5, HBD 1, PSA 68.9, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
InChIKey: LYYMDSUUZZBFPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498.59, ALogP 4.45, HBA 7, HBD 2, PSA 111.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCC2)n1
InChIKey: MQYRXCMCOGGYRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.53, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: YVITVABZYDPMHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: SBMZVMAQHHRTLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.53, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.43
Compound (SMILES): O=C(NCC1CCC1)c1nccnc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: WGBXCFFEQOKHNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 441.5, ALogP 3.05, HBA 7, HBD 2, PSA 114.69, QED 0.46
Compound (SMILES): O=C(NCC1CCOCC1)c1nc(OS(=O)(=O)CCC(F)(F)F)ccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: XQLXNZCIFOPSBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 646.65, ALogP 3.94, HBA 10, HBD 2, PSA 154.4, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C[S+](C)[O-])c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: RTEBTDAJVQZWBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 495.6, ALogP 3.53, HBA 6, HBD 2, PSA 112.61, QED 0.46
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S@@+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-MGBGTMOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: RSYSXDBUOKOFIE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 436.54, ALogP 3.29, HBA 5, HBD 2, PSA 107.04, QED 0.55
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: UBFBCNIBTXDRJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 539.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.84, QED 0.22
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: HNBWPZHTNYWHBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.51, ALogP 3.66, HBA 6, HBD 2, PSA 101.8, QED 0.46
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: GYVSQNBUFKWWPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.47, ALogP 2.78, HBA 6, HBD 3, PSA 113.44, QED 0.52
Compound (SMILES): O=C(NCC1CCC1)c1nc(OCCOCCO)ccc1NC(=O)c1ccnc2ccccc12
InChIKey: IEHNWZUXAKHDHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.52, ALogP 2.8, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(Cl)ccc1NC(=O)c1cccc2ccccc12
InChIKey: PAGJVMXPAPTXRG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 420.94, ALogP 6.06, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(NCC1CCCCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PBTDQKYISORJJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1nccnc1NC(=O)c1cccc2ccccc12
InChIKey: NFKFHKPFGGDEGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 388.47, ALogP 4.19, HBA 4, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): O=C(NCC1CCCCC1)c1cnccc1NC(=O)c1cccc2ccccc12
InChIKey: OZHPRCLUFBVZOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1ccncc1NC(=O)c1cccc2ccccc12
InChIKey: ZSPFVMNLOUVHDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCCCC1)c1cccnc1NC(=O)c1cccc2ccccc12
InChIKey: FSQHUGISRUAOMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 4.8, HBA 3, HBD 2, PSA 71.09, QED 0.66
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: KQLKVUTUWJRUOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.46, ALogP 3.64, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2ccccc12
InChIKey: PIHTTXCYHKHTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.43, ALogP 4.02, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1cccc2c1OCCO2
InChIKey: NOPAIBYDUUIVJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.43, ALogP 2.26, HBA 6, HBD 2, PSA 98.78, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1C(=O)NCC1CCOCC1)c1ccc2ncsc2c1
InChIKey: NDALETICPCHNKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.1, HBA 6, HBD 2, PSA 93.21, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1cccc2nccnc12
InChIKey: RNUAGWKZGMVYTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 2.43, HBA 6, HBD 2, PSA 106.1, QED 0.69
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cnccc12
InChIKey: XDAVPJKKUQBJRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1cccc2cccnc12
InChIKey: GUHKCQXIXRAGEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccnc2ccccc12
InChIKey: NQPGPOHDYDEIQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.42, ALogP 3.41, HBA 4, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccnc3ccccc23)c(C(=O)NCC2CCC2)n1
InChIKey: GHCQHKJDEOAEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 390.44, ALogP 3.42, HBA 5, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(C(=O)O)c2ccccc12
InChIKey: BIICSDGTLAHWES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.34, HBA 5, HBD 3, PSA 117.62, QED 0.55
Compound (SMILES): COCc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: ZYXHCWAYPIYTQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 403.48, ALogP 4.16, HBA 4, HBD 2, PSA 80.32, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: HIQCZDGSCMKKFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.53, ALogP 4.08, HBA 4, HBD 2, PSA 74.33, QED 0.61
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12
InChIKey: MXHPCVFJFJSCMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.53, ALogP 4.87, HBA 4, HBD 2, PSA 76.02, QED 0.43
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnc2)c2ccccc12
InChIKey: WPWIYVXRDZNMPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12
InChIKey: HLYAIGAXCZJANZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 439.52, ALogP 4.26, HBA 5, HBD 2, PSA 88.91, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)c4cc(OC)c(OC)c(OC)c4)CC3)CC2)cc(OC)c1OC
InChIKey: GYWUGKYGQVCSEZ-AKZSVYKISA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 641.76, ALogP 5.71, HBA 11, HBD 0, PSA 111.22, QED 0.2
Compound (SMILES): COc1ccc(C(C#N)(CCC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC
InChIKey: WOHMJNKGVJONJX-NQEGRKRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 720.9, ALogP 7.28, HBA 11, HBD 0, PSA 125.78, QED 0.13
Compound (SMILES): COc1ccc(C(C#N)(CCC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC
InChIKey: WOHMJNKGVJONJX-ZDXCCCBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 720.9, ALogP 7.28, HBA 11, HBD 0, PSA 125.78, QED 0.13
Compound (SMILES): COc1ccc(C(C#N)(CCC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC
InChIKey: WOHMJNKGVJONJX-VHCFDALLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 720.9, ALogP 7.28, HBA 11, HBD 0, PSA 125.78, QED 0.13
Compound (SMILES): COc1ccc(C(C#N)(CCC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)CC3)CC2)C(C)C)cc1OC
InChIKey: WOHMJNKGVJONJX-PBYNSRTCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 720.9, ALogP 7.28, HBA 11, HBD 0, PSA 125.78, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: OWUNWYFBVXAWFX-AKURXZRGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 639.79, ALogP 7.18, HBA 8, HBD 0, PSA 83.53, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: OWUNWYFBVXAWFX-OASGAIJMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 639.79, ALogP 7.18, HBA 8, HBD 0, PSA 83.53, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: OWUNWYFBVXAWFX-PSDDJHKBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 639.79, ALogP 7.18, HBA 8, HBD 0, PSA 83.53, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: OWUNWYFBVXAWFX-UPMUHZMGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 639.79, ALogP 7.18, HBA 8, HBD 0, PSA 83.53, QED 0.17
Compound (SMILES): COc1ccc(C(C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1
InChIKey: RBRDQAJOBKZMHD-DBEAWWPQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 699.84, ALogP 6.55, HBA 10, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): COc1ccc(C(C(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1
InChIKey: RBRDQAJOBKZMHD-VKEMJIJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 699.84, ALogP 6.55, HBA 10, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): COc1ccc(C(C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1
InChIKey: RBRDQAJOBKZMHD-ZEIODQBDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 699.84, ALogP 6.55, HBA 10, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): COc1ccc(C(C(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)C#Cc4cc(OC)c(OC)c(OC)c4)CC3)CC2)c2ccc(OC)cc2)cc1
InChIKey: RBRDQAJOBKZMHD-JHYGXFGUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.84, ALogP 6.55, HBA 10, HBD 0, PSA 101.99, QED 0.15
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: URRSSYRSFVEQPP-SVBXLRLBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 637.77, ALogP 6.52, HBA 8, HBD 0, PSA 83.53, QED 0.2
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: URRSSYRSFVEQPP-XBZNQCHHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 637.77, ALogP 6.52, HBA 8, HBD 0, PSA 83.53, QED 0.2
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: URRSSYRSFVEQPP-JFKGYSMFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 637.77, ALogP 6.52, HBA 8, HBD 0, PSA 83.53, QED 0.2
Compound (SMILES): COc1cc(C#CC(=O)O[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](OC(=O)C4c5ccccc5-c5ccccc54)CC3)CC2)cc(OC)c1OC
InChIKey: URRSSYRSFVEQPP-VGSBBYIWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein in human doxorubicin-resistant K562 cells assessed as half maximal increase of pirarubicin accumulation by spectrofluorometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 637.77, ALogP 6.52, HBA 8, HBD 0, PSA 83.53, QED 0.2
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccsc1
InChIKey: QVHLCAGXXZQPBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 589.66, ALogP 6.06, HBA 7, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCOCC3)cc21
InChIKey: VORQHXSZBLDGHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.47, ALogP 4.51, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: FCELLEPFKIIZKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 379.36, ALogP 4.74, HBA 3, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: REWKYBZOKMQVKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 378.38, ALogP 4.14, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: GUQILYLPTDMXJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 392.4, ALogP 4.4, HBA 3, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C1CCCCC1
InChIKey: NEJZUHQTRAKBDF-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.58, ALogP 6.74, HBA 3, HBD 2, PSA 58.2, QED 0.42
Compound (SMILES): O=C(NCCF)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: RYPDNLGQTYGITD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 424.42, ALogP 4.74, HBA 3, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(NCCCl)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WKURIONRUHNBST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.88, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CSCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: DIRVUWQATBAJMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 452.53, ALogP 5.13, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: XNTZYKNRHNFVAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.46, ALogP 4.41, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: XNMYEIPQPMQYTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 484.52, ALogP 3.81, HBA 5, HBD 2, PSA 92.34, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: VMFNQUXLGZVDCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.54, ALogP 4.1, HBA 5, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WMVRVNUPSRSIBL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.43, ALogP 3.76, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: NELOPHGKEYQQOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.46, ALogP 3.12, HBA 5, HBD 4, PSA 98.66, QED 0.46
Compound (SMILES): O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: QRWHTFOBWGXHMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 452.46, ALogP 3.12, HBA 5, HBD 4, PSA 98.66, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MJYWJOAFRKITOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.5, ALogP 4.33, HBA 4, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: SKFQLGAVTFFRTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 466.51, ALogP 6.16, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: IRNJVGWVNRVMEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 496.54, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)cc2CC3)O1
InChIKey: MQVRAEPPICSJIX-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.63, ALogP 6.68, HBA 6, HBD 2, PSA 85.89, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIKey: MRINYURMSXQULP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 565.65, ALogP 5.86, HBA 6, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha MAP kinase (unknown origin) by FLiK assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)c(NC(=O)C4CCOC4)c3)cc2CCc2ccc(OCCO)cc21
InChIKey: XHDMFGHZBJELND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.53, ALogP 4.25, HBA 6, HBD 3, PSA 96.89, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)c1)c1ccccc1
InChIKey: JVPRVOXEHMVDFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.54, ALogP 5.52, HBA 5, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccoc1
InChIKey: AXBCLVDJGXIVFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.61, ALogP 5.46, HBA 7, HBD 2, PSA 93.04, QED 0.3
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccsc1
InChIKey: QNTVPTNIYRABDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 571.67, ALogP 5.92, HBA 7, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1cccs1
InChIKey: DKYMKDGTMOLHHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 571.67, ALogP 5.92, HBA 7, HBD 2, PSA 79.9, QED 0.27
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)c(NC(=O)c5cccs5)c4)cc2CC3)O1
InChIKey: UITMZKXRMLVMLV-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 572.66, ALogP 6.74, HBA 7, HBD 2, PSA 85.89, QED 0.26
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@H](O)CO)cc2C3=O)ccc1F)c1cccs1
InChIKey: AOJWJIKBZQTQGR-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase in whole blood (unknown origin) assessed as lipopolysaccharide-stimulated TNF-alpha release by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.59, ALogP 4.94, HBA 7, HBD 4, PSA 107.89, QED 0.26