lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cn1
InChIKey: FGARBZQRIXXAKB-QXAKKESOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.45, ALogP 2.42, HBA 8, HBD 2, PSA 110.61, QED 0.59
Compound (SMILES): CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cn1
InChIKey: VVPUORUVQOAARO-DFQSSKMNSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 413.47, ALogP 2.82, HBA 8, HBD 2, PSA 110.61, QED 0.55
Compound (SMILES): CCCCCc1cnc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
InChIKey: HGBDJMWNHPNKAC-USXIJHARSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.44, ALogP 1.82, HBA 9, HBD 2, PSA 123.5, QED 0.58
Compound (SMILES): CCCCCCc1cnc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
InChIKey: VDKALBWTOBDCPU-CGTJXYLNSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.46, ALogP 2.21, HBA 9, HBD 2, PSA 123.5, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)sc2c1
InChIKey: KLRFOLXMDIPPKI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae enoyl-ACP reductase FabK
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.51, ALogP 3.41, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-CYBMUJFWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-ZDUSSCGKSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)C
InChIKey: HQLBEBXHZPENNE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIKey: LBPVMJNINHANJR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: YPQZGWOLLABLMJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: OJAVQFSCDGVWOC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(C)c1
InChIKey: FREXTLMVTQAMIM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIKey: ALLZPGRYVWREKO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: KECGMRJJNYCKKG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: KGKXIEIPVOCZPO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-LBPRGKRZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br
InChIKey: NWHNWVGKAVYTJD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br
InChIKey: CGSNLKLIQANFQB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1
InChIKey: DMBLJOXSHMRTPS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1
InChIKey: UNVUFLCCQAWSRO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1
InChIKey: SMYRFJPEZKPXPF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1
InChIKey: CXCPDVXKCNGNCA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
InChIKey: RACMNPDRNUNRGY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
InChIKey: CBNMTFFNFMTZMW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1
InChIKey: TXSPZXMXFCWNMN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1
InChIKey: MIDPYBHDAVRLGY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIKey: CSRJBCMDBFIVFN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIKey: FJCQEPVOAPCSDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: PXXPZNDUVLQCHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.5, ALogP 4.94, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIKey: CDAXWGJBYYGYEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.32, ALogP 3.78, HBA 6, HBD 2, PSA 127.64, QED 0.35
Compound (SMILES): CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: JZRFPMMWNDITRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.42, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIKey: ZKOWDVFJNSLAAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.34, ALogP 4.17, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: PNGUNNSUNSTFHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 354.45, ALogP 6.4, HBA 2, HBD 0, PSA 26.3, QED 0.3
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 27230 nM (pChEMBL 4.570000171661377)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
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
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
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
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
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-JWIVBDBNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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](O)CC1
InChIKey: YHZXOUHNBSOYQD-PIYFJZFMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 292.42, ALogP 2.56, HBA 2, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1
InChIKey: RYBKPGYFXRNMMU-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.25, ALogP 3.19, HBA 4, HBD 2, PSA 77.28, QED 0.79
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 using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.6, ALogP 5.16, HBA 2, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCC2CCCCC2)CC1
InChIKey: IWFDYFIMYQSEQD-OUYMBJHHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
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
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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](OCc2ccccc2)CC1
InChIKey: NHFGOQWLXHVPQK-OUYMBJHHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 461.44, ALogP 5.54, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1ccccc1CO[C@H]1CC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AEUIUCYFDYDPMI-JJGZGVRBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.58, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2ccccc2Cl)CC1
InChIKey: CCVTVCRJSWYIRR-GKXISKAGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 416.99, ALogP 5.44, HBA 2, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(Cl)cccc2Cl)CC1
InChIKey: FLGVCBIGIPFNLJ-PQODNNDASA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 451.44, ALogP 6.09, HBA 2, HBD 2, PSA 50.36, QED 0.57
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 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 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 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 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
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
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([N+](=O)[O-])cc2)CC1
InChIKey: NPYZUFBXIOMPMN-FSMVOZIXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 413.52, ALogP 4.55, HBA 4, HBD 2, PSA 93.5, QED 0.55
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
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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](Oc2cc(F)cc(F)c2)CC1
InChIKey: CHXBPRRBJHZMOP-IFUYJKAGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.5, ALogP 4.92, HBA 2, HBD 2, PSA 50.36, QED 0.75
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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](OCc2ccc(Br)cc2)CC1
InChIKey: GAADXYWKPGJENJ-LGXOJPISSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 461.44, ALogP 5.54, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1ccccc1CO[C@H]1CC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AEUIUCYFDYDPMI-BMGUUROBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 396.58, ALogP 5.09, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2ccccc2Cl)CC1
InChIKey: CCVTVCRJSWYIRR-AOZBFSTRSA-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 416.99, ALogP 5.44, HBA 2, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2c(Cl)cccc2Cl)CC1
InChIKey: FLGVCBIGIPFNLJ-NLPDUPBUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.44, ALogP 6.09, HBA 2, HBD 2, PSA 50.36, QED 0.57
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
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.53, ALogP 5.06, HBA 2, HBD 2, PSA 50.36, QED 0.7
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-CVBAQWAZSA-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-SAZHDORSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 447.42, ALogP 5.41, HBA 2, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N/O
InChIKey: DDLZLOKCJHBUHD-UJZLGWIISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX using Arachidonic acid as substrate by H2DCFD dye based fluorescence method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1
InChIKey: KADJNIZPPHNUBR-SYYABDKXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A 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 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 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([N+](=O)[O-])cc2)CC1
InChIKey: NPYZUFBXIOMPMN-GXKQVVJLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 413.52, ALogP 4.55, HBA 4, HBD 2, PSA 93.5, QED 0.55
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2cc(F)cc(F)c2)CC1
InChIKey: CHXBPRRBJHZMOP-PRYKJBOPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 404.5, ALogP 4.92, HBA 2, HBD 2, PSA 50.36, QED 0.75
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 human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
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](Oc2cccc(C(=O)O)c2)CC1
InChIKey: MURDWSCWZJZGCX-UWAHDGMKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
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](Oc2ccccc2C(=O)O)CC1
InChIKey: UHXYWVLCWHQMMN-NLPDUPBUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.49, ALogP 4.49, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2cccc(C(=O)O)c2)CC1
InChIKey: JFDGQMFABFYUOL-KOMQPUFPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: CVIMVOKGOJOOSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.93, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2cccc(C(=O)O)c2)CC1
InChIKey: JFDGQMFABFYUOL-FZNQNYSPSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.4, ALogP 4.8, HBA 4, HBD 3, PSA 96.89, QED 0.6
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: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
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: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
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: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]T-226296 from rat recombinant MCH1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.99, ALogP 5.78, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)N[C@H]1CC[C@@H](Oc2cccc(C(=O)O)c2)CC1
InChIKey: FRINTJVUFFGIAD-CALCHBBNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.42, ALogP 3.59, HBA 4, HBD 4, PSA 124.96, QED 0.59
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2c(F)cccc2F)CC1
InChIKey: CQQVNVUNYDRHDE-NAVSMOTLSA-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 417.54, ALogP 5.52, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1
InChIKey: IJUODXHGMHJQKZ-FZWFEPJUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 385.52, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.75
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
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
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
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.46, ALogP 5.71, HBA 2, HBD 2, PSA 50.36, QED 0.71
Compound (SMILES): O=C(NC1CCC(Cc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XTHNGAWYQCTSRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 384.54, ALogP 5.2, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: VCNZQKOEJRCPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]LSD from rat recombinant 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.69, ALogP 5.86, HBA 3, HBD 1, PSA 35.58, QED 0.5