lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1
InChIKey: MQKSJSWNYYCHSE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.32, ALogP 3.78, HBA 6, HBD 2, PSA 127.64, QED 0.35
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.48, ALogP 6.79, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CCCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CWUOLTVQXBFROF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 382.5, ALogP 7.18, HBA 2, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCc2ccccc2)c2ccccc12
InChIKey: KEFJRBRIHMPGCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.49, ALogP 6.85, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1
InChIKey: RYWBMGXSNAAXOQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.34, ALogP 4.17, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): CCCCCNc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: ZBSLIPYRPMLJDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.49, ALogP 6.83, HBA 2, HBD 1, PSA 29.1, QED 0.29
Compound (SMILES): COc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: ULUSJBQJBPISES-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.45, ALogP 3.18, HBA 7, HBD 2, PSA 136.87, QED 0.54
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1
InChIKey: NWNLTHKKVZYMQA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 437.47, ALogP 3.57, HBA 7, HBD 2, PSA 136.87, QED 0.33
Compound (SMILES): CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: RVCRRSNIULSEFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 451.5, ALogP 3.96, HBA 7, HBD 2, PSA 136.87, QED 0.46
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCCC)cc1
InChIKey: JVHVEYUJXYFGMB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 465.53, ALogP 4.35, HBA 7, HBD 2, PSA 136.87, QED 0.27
Compound (SMILES): CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: MVJNRXMDAVMTIJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.47, ALogP 3.57, HBA 7, HBD 2, PSA 136.87, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(OCC)cc1
InChIKey: IBXAJFMZWUEVIB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 451.5, ALogP 3.96, HBA 7, HBD 2, PSA 136.87, QED 0.3
Compound (SMILES): COc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIKey: AHBPOHBDSHUMKH-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 423.45, ALogP 3.18, HBA 7, HBD 2, PSA 136.87, QED 0.54
Compound (SMILES): Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)ccc1Cl
InChIKey: UEOOJQOQWXAQAO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.89, ALogP 4.14, HBA 6, HBD 2, PSA 127.64, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1
InChIKey: RZRVLWVDEUKRED-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 455.92, ALogP 4.53, HBA 6, HBD 2, PSA 127.64, QED 0.32
Compound (SMILES): COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NIWAIQPZDQLJNJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 437.47, ALogP 3.49, HBA 7, HBD 2, PSA 136.87, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VESXWSWSGQONHC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.42, ALogP 3.59, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](O)CC1
InChIKey: YHZXOUHNBSOYQD-QVTUNDJTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.42, ALogP 2.56, HBA 2, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): O=C(NCCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: GVVAZSZYNJNYGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.38, ALogP 2.03, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): CO[C@H]1CC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: YCNCKRICIJRLJN-MJOOJJJVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.45, ALogP 3.21, HBA 2, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCC2CCCCC2)CC1
InChIKey: IWFDYFIMYQSEQD-OPPLEYLWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 388.6, ALogP 5.16, HBA 2, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N/C(=N\C#N)NC(C)(C)C)cc1
InChIKey: VZHIYZKNQGMTSP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.47, ALogP 3.2, HBA 7, HBD 2, PSA 146.72, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2ccccc2)CC1
InChIKey: NHFGOQWLXHVPQK-OPPLEYLWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 382.55, ALogP 4.78, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2ccc(Br)cc2)CC1
InChIKey: GAADXYWKPGJENJ-JQWZSOSYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 461.44, ALogP 5.54, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): CC(C)Oc1cc(F)c(CO[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIKey: AHBBUWVOFCIJOB-GIYPUSOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 476.61, ALogP 5.85, HBA 3, HBD 2, PSA 59.59, QED 0.52
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(Br)cc2)CC1
InChIKey: OIGOLHDKCKOTFQ-OURMSLFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.42, ALogP 5.41, HBA 2, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): COc1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: HHYVTEGSPDINKC-YFEPQDQFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.55, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1
InChIKey: OWFWWRUQOVWLAN-OURMSLFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.51, ALogP 4.78, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2c(F)cccc2F)CC1
InChIKey: BYVQOOJCIFDJPB-NLPDUPBUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.53, ALogP 5.06, HBA 2, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1
InChIKey: KADJNIZPPHNUBR-SYYABDKXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 2, PSA 62.72, QED 0.6
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1
InChIKey: GSXNABRCKCRBSO-MXMYYPTISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(Cl)cccc32)\Nc2ccccc2\1
InChIKey: KGGUWCRKBQMNMR-SYYABDKXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(Cl)cccc32)\Nc2ccccc2\1
InChIKey: LBYSQHLOHIZNJL-MXMYYPTISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.77, ALogP 3.4, HBA 5, HBD 2, PSA 79.79, QED 0.47
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1
InChIKey: XUWKWIKADARYAS-SYYABDKXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 2, PSA 62.72, QED 0.63
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1
InChIKey: LUYOXALQAMSHJK-MXMYYPTISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.31, ALogP 2.88, HBA 5, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(I)cccc32)\Nc2ccccc2\1
InChIKey: JEKXIPSCEROIJR-SYYABDKXSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.21, ALogP 3.43, HBA 4, HBD 2, PSA 62.72, QED 0.42
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(I)cccc32)\Nc2ccccc2\1
InChIKey: AZLQEBOVOFBYGA-MXMYYPTISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.22, ALogP 3.35, HBA 5, HBD 2, PSA 79.79, QED 0.31
Compound (SMILES): COc1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: HHYVTEGSPDINKC-IMVPWRKDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 398.55, ALogP 4.65, HBA 3, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KNFACUGJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccccc3)CC2)c1
InChIKey: WECKOLSWDLQBNC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.49, ALogP 4.49, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: CVIMVOKGOJOOSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.93, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(C)cc3)CC2)c1
InChIKey: MRSTZRHYYBFJBO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.52, ALogP 4.8, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: HKIBDKKNDIBQNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 6.28, HBA 4, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(C)c(C)c3)CC2)c1
InChIKey: ZGGXNCTZASWEAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 392.54, ALogP 5.1, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: XZHJITMMAUAOIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.99, ALogP 5.78, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C(NCCCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PVCKSZSZTVYJKW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.47, ALogP 4.25, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): O=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: UPNMKDFJIDOHBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.44, ALogP 3.48, HBA 2, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LGYOZHICYKCPSK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 380.46, ALogP 5.71, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): CCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: VCNZQKOEJRCPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.64, ALogP 5.13, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CCCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: IIEKSILFYZPUHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.67, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): CCCCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: GLAJHBSVLZCXST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.69, ALogP 5.91, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CPWLTNLRAGBWKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.67, ALogP 5.69, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: BLCHSWWAUDRFLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.69, ALogP 5.86, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: AYPZPRUFAPTKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.66, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CNc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: MOARTSKNGANIHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.63, ALogP 4.6, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: BNPJDUXHACQLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.6, ALogP 4.15, HBA 4, HBD 2, PSA 61.6, QED 0.5
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: DFLMNRNLACOXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.64, ALogP 4.52, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: UIHOENHXMONZDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.03, ALogP 6.36, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: PUVLRPJSGDJKOF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.69, ALogP 3.93, HBA 5, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIKey: XVSVZEAYULOQSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.6, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2F)CC1)NC1CCCc2ccccc21
InChIKey: GJXLROXNFUKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)c2)cc1
InChIKey: JGHHCQJAWMYFGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 458.6, ALogP 6.46, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1
InChIKey: WBQHYELYVXDTRY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.02, ALogP 7.11, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cccc(C(F)(F)F)c4)c3)CC2)c1
InChIKey: RQFGRKWTNDBOJO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 496.57, ALogP 7.47, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4ccc(Cl)c(Cl)c4)c3)CC2)c1
InChIKey: PRZKEUYSBKIHQC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)NC1CCCc2ccccc21
InChIKey: XJYAXSYLDGSUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.57, ALogP 3.96, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): O=C(CCCCCN1CCN(c2cccc[n+]2[O-])CC1)NC1CCCc2ccccc21
InChIKey: UKQVZMCEYHZTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.57, ALogP 3.2, HBA 4, HBD 1, PSA 62.52, QED 0.4
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3cccc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c1
InChIKey: WDQSMVXIRWFSBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: BNQLJQAWDJNCDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.58, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: INIGBMVFQMXBFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.02, ALogP 7.11, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cc2)cc1
InChIKey: RBVKMXSYCQGAEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.6, ALogP 6.46, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIKey: TVUCFWYHYFWZFI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIKey: MJDBJIACJNGVIM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.56, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)cc1NC(=O)C(C)C
InChIKey: ZYUVYNFTIYISBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(NC5CC5)nc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: SYLXLRJHNPOSFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 607.76, ALogP 6.05, HBA 8, HBD 4, PSA 138.52, QED 0.18
Compound (SMILES): CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NBKGUPAYHLZPHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.82, QED 0.44
Compound (SMILES): OCCNc1nc(N2CCCCC2)c2nc(NCCO)nc(N3CCCCC3)c2n1
InChIKey: PNNHNKCEAAYNQD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 690.9 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.53, ALogP 1.21, HBA 10, HBD 4, PSA 122.56, QED 0.5
Compound (SMILES): OCCN(CCO)c1nc(N2CCCC2)c2nc(N(CCO)CCO)nc(N3CCCC3)c2n1
InChIKey: HHBOIBAGPNJLIL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 99.7 nM (pChEMBL 7)
Descriptors: MW 476.58, ALogP -0.8, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): OCCN(CCO)c1nc(N2CCOCC2)c2nc(N(CCO)CCO)nc(N3CCOCC3)c2n1
InChIKey: DTGJNCXRSGBFNE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 508.58, ALogP -2.32, HBA 14, HBD 4, PSA 163.9, QED 0.24
Compound (SMILES): O=C(OCc1ccccc1)N1CCN(c2nc(N(CCO)CCO)nc3c(N4CCNCC4)nc(N(CCO)CCO)nc23)CC1
InChIKey: DGJUIQONQJDIIP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 640.75, ALogP -1.13, HBA 15, HBD 5, PSA 187.01, QED 0.14
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCC3)c2n1
InChIKey: WSEAZYUGMYRQEP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 532.69, ALogP 0.76, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): c1ccc(CSc2nnc(Nc3ccccc3)[nH]2)cc1
InChIKey: QBUZLNWDECJZMT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O08663
Assay: Inhibition of mouse recombinant MetAP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCC3)c2n1
InChIKey: KXOCTHJHIGLQKJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 560.74, ALogP 1.54, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): c1ccc(Nc2nnc(SCc3cccs3)[nH]2)cc1
InChIKey: ZFDIBBRTRVLKAH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant MetAP2
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 288.4, ALogP 3.9, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): OCCNc1nc(N2CCCCCCC2)c2nc(NCCO)nc(N3CCCCCCC3)c2n1
InChIKey: JPTTUGMQUXIWPO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 472.64, ALogP 2.77, HBA 10, HBD 4, PSA 122.56, QED 0.46
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCCCCC3)c2n1
InChIKey: HJLHXGREQMSOOT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 588.8, ALogP 2.32, HBA 12, HBD 4, PSA 145.44, QED 0.29
Compound (SMILES): OCCNc1nc(N2CCCCCCCC2)c2nc(NCCO)nc(N3CCCCCCCC3)c2n1
InChIKey: BTHKEZXNQLQGJX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.69, ALogP 3.55, HBA 10, HBD 4, PSA 122.56, QED 0.43
Compound (SMILES): OCCN(CCO)c1nc(N2C3CCCC2CC3)c2nc(N(CCO)CCO)nc(N3C4CCCC3CC4)c2n1
InChIKey: NLUBMINUAZLCNX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 556.71, ALogP 1.04, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): CN(C)c1nc(N(CCO)CCO)nc2c(N(C)C)nc(N(CCO)CCO)nc12
InChIKey: DSXWYDOIBJBCKJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 216.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 424.51, ALogP -1.87, HBA 12, HBD 4, PSA 145.44, QED 0.3
Compound (SMILES): CCN(CC)c1nc(N(CCO)CCO)nc2c(N(CC)CC)nc(N(CCO)CCO)nc12
InChIKey: XZPRHYSYSHRQKX-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 216.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 480.61, ALogP -0.31, HBA 12, HBD 4, PSA 145.44, QED 0.25
Compound (SMILES): CCCNc1nc(N(CCO)CCO)nc2c(NCCC)nc(N(CCO)CCO)nc12
InChIKey: SCRCUWPMDRPUKB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.56, ALogP -0.35, HBA 12, HBD 6, PSA 163.02, QED 0.2
Compound (SMILES): CC(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)C)nc(N(CCO)CCO)nc12
InChIKey: ROPFQZIIAHWWNL-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.56, ALogP -0.36, HBA 12, HBD 6, PSA 163.02, QED 0.22
Compound (SMILES): CCCCNc1nc(N(CCO)CCO)nc2c(NCCCC)nc(N(CCO)CCO)nc12
InChIKey: JULBPHOIANSTAP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 480.61, ALogP 0.43, HBA 12, HBD 6, PSA 163.02, QED 0.16
Compound (SMILES): CCCCNc1nc(NCCO)nc2c(NCCCC)nc(NCCO)nc12
InChIKey: YSZSAMOEPLHXNZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.51, ALogP 1.65, HBA 10, HBD 6, PSA 140.14, QED 0.26
Compound (SMILES): CC(C)CNc1nc(N(CCO)CCO)nc2c(NCC(C)C)nc(N(CCO)CCO)nc12
InChIKey: CZRUEWCXCFNBLZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.61, ALogP 0.14, HBA 12, HBD 6, PSA 163.02, QED 0.19
Compound (SMILES): CC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)C)nc(N(CCO)CCO)nc12
InChIKey: MEXKRNKLNAUNFE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 480.61, ALogP 0.42, HBA 12, HBD 6, PSA 163.02, QED 0.25
Compound (SMILES): CCCCCNc1nc(N(CCO)CCO)nc2c(NCCCCC)nc(N(CCO)CCO)nc12
InChIKey: AYNNPQHOGCKVLD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 139.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.67, ALogP 1.21, HBA 12, HBD 6, PSA 163.02, QED 0.14
Compound (SMILES): CC(C)CCNc1nc(N(CCO)CCO)nc2c(NCCC(C)C)nc(N(CCO)CCO)nc12
InChIKey: ORRUMOVCSSNPRA-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.67, ALogP 0.92, HBA 12, HBD 6, PSA 163.02, QED 0.17
Compound (SMILES): CCC(C)(C)Nc1nc(N(CCO)CCO)nc2c(NC(C)(C)CC)nc(N(CCO)CCO)nc12
InChIKey: KTWKEXBIHBKOTP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 508.67, ALogP 1.2, HBA 12, HBD 6, PSA 163.02, QED 0.19
Compound (SMILES): OCCN(CCO)c1nc(NC2CC2)c2nc(N(CCO)CCO)nc(NC3CC3)c2n1
InChIKey: DLLWSTUUSIBHQS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 427.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.53, ALogP -0.85, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): OCCN(CCO)c1nc(NC2CCC2)c2nc(N(CCO)CCO)nc(NC3CCC3)c2n1
InChIKey: PXJLJWNVARANOO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 476.58, ALogP -0.07, HBA 12, HBD 6, PSA 163.02, QED 0.22
Compound (SMILES): OCCN(CCO)c1nc(NC2CCCC2)c2nc(N(CCO)CCO)nc(NC3CCCC3)c2n1
InChIKey: GZMJMHZPJXZCBZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.64, ALogP 0.71, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DDWGQGZPYDSYEL-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.36, ALogP 2.72, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)/C1=C\c1ccc2c(c1)OCO2
InChIKey: CMJGAYUQSLJSCR-ULIPXBITSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.34, ALogP 2.94, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): OCCN(CCO)c1nc(NC2CCCCC2)c2nc(N(CCO)CCO)nc(NC3CCCCC3)c2n1
InChIKey: YEVZTFLETSZDEM-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.69, ALogP 1.49, HBA 12, HBD 6, PSA 163.02, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(-c2cc3cc(OC)c(OC)cc3oc2=O)cc1
InChIKey: WGNYJSHONXWUNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 445.52, ALogP 5.12, HBA 6, HBD 0, PSA 61.14, QED 0.35
Compound (SMILES): O=COCCN(CCOC=O)c1nc(N2CCCCC2)c2nc(N(CCOC=O)CCOC=O)nc(N3CCCCC3)c2n1
InChIKey: BQYYXJQPCJBXLF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 616.68, ALogP 0.71, HBA 16, HBD 0, PSA 169.72, QED 0.12
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OC)c(OC)cc3oc2=O)cc1
InChIKey: PNZIOQNBQOTGPK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by spectrofluorimetric method
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 429.52, ALogP 5.5, HBA 5, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): COc1cc2cc(-c3ccc(CN(CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: VFAABMDLNHZKGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.52, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.38
Compound (SMILES): CC(=O)OCCN(CCOC(C)=O)c1nc(N2CCCCC2)c2nc(N(CCOC(C)=O)CCOC(C)=O)nc(N3CCCCC3)c2n1
InChIKey: NAQKJRWKMHLFAE-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 672.78, ALogP 2.27, HBA 16, HBD 0, PSA 169.72, QED 0.19
Compound (SMILES): CC(C)OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCOC(C)C)nc(N3CCCCC3)c2n1
InChIKey: NBWNWNNXKXAZHY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of ENT1 in human K562 cells by flow cytometric assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 588.8, ALogP 2.85, HBA 12, HBD 2, PSA 123.44, QED 0.3
Compound (SMILES): COc1ccc2oc(-c3ccc(CN(C)Cc4ccccc4)cc3)cc(=O)c2c1
InChIKey: GBRIZQGRQAMSPE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.46, ALogP 5.1, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): COc1cc2cc(-c3ccc(C[N+](C)(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC.[I-]
InChIKey: QORXOGZMDOMBOV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 430.52, ALogP 5.25, HBA 4, HBD 0, PSA 48.67, QED 0.3
Compound (SMILES): N=C(N/N=C\c1cccnc1)N/N=C\c1cccnc1
InChIKey: CKLWOMHWWAJFMG-XFQWXJFMSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 267.3, ALogP 0.96, HBA 5, HBD 3, PSA 98.41, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: CJIOGAZAFHGGEP-RGVLZGJSSA-N
Target: Biliverdin-producing heme oxygenase (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q9AH50
Assay: Binding affinity to Neisseria meningitidis wild type apo heme oxygenase expressed in Escherichia coli BL21(DE3) pLysS by spectrofluorimetric analysis
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.77, ALogP 3.51, HBA 2, HBD 2, PSA 57.25, QED 0.56