lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1nc(-c2ccccc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PCDUMSZJKQYNPZ-AAEUAGOBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 1.79, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccccc2C(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZUTXGDPQGGSLPL-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.37, ALogP 2.73, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccccc2OC(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WRTCEHNAVXRLKA-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.36, ALogP 2.69, HBA 6, HBD 1, PSA 94.48, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccccc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZXDXAOXHAMFVMO-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 1.93, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccccc2C(F)(F)F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WNDXYCVQSXVZHH-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccccc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: PXIXEWODOYHUPT-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 2.44, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: LTXMMYNRUAPSLG-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: RGWBJAGZBBAPJX-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.81, ALogP 2.44, HBA 5, HBD 1, PSA 85.25, QED 0.93
Compound (SMILES): C[C@H](c1nc(-c2ccc(OC(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DAWNZHPPZUPTMH-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.36, ALogP 2.69, HBA 6, HBD 1, PSA 94.48, QED 0.85
Compound (SMILES): C[C@H](c1nc(-c2ccc(C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: FTWQKUDTUWODMB-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.36, ALogP 2.81, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: RBNFQFGZRDJXCB-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.42, ALogP 2.08, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(N)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: IGGQECSQOLALAQ-GWCFXTLKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 0.44, HBA 7, HBD 2, PSA 145.41, QED 0.77
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1
InChIKey: OCNALRIBAIFGLP-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.5, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: SQCDMTZMCHZYGO-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 1.19, HBA 7, HBD 1, PSA 119.39, QED 0.83
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: WGWUUVBDHZLMNM-FZMZJTMJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.47, ALogP 1.16, HBA 7, HBD 2, PSA 131.42, QED 0.75
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: VHKHAQYPTPVIAP-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.53, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: KCPZTHQHJHVUCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.56, ALogP 3.55, HBA 6, HBD 4, PSA 125.99, QED 0.35
Compound (SMILES): C[C@H](c1nc(-c2cc(Cl)cc(Cl)c2)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: KELLMIHJOYOBIM-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: AQAKUVAZSBURGF-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.34, ALogP 2.07, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: IALGYAZUJUIBAK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Br)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: ZBRFITVDJVIASD-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.7, ALogP 3.21, HBA 5, HBD 1, PSA 85.25, QED 0.83
Compound (SMILES): C[C@H](c1nc(-c2ccc(F)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: DQMBDCHZGNSUPU-ZANVPECISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.8, ALogP 2.58, HBA 5, HBD 1, PSA 85.25, QED 0.91
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: YHRVWHMTJOKEJY-LPJGFKLNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.91, ALogP 1.81, HBA 7, HBD 2, PSA 131.42, QED 0.72
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: OQFYSOSOPKUSCH-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.9, ALogP 1.85, HBA 7, HBD 1, PSA 119.39, QED 0.8
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2F)no1)[C@H](N)C(=O)N1CCCC1
InChIKey: UMQCAQFICFMPFV-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.44, ALogP 1.33, HBA 7, HBD 1, PSA 119.39, QED 0.81
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: OXATUNWGSWNYOP-NAWISMDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.89, ALogP 2.06, HBA 7, HBD 2, PSA 131.42, QED 0.67
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DJWOSWFCJKKOFY-SGTGUQSISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.89, ALogP 1.79, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: FFWYGGIYTBIIIF-JPZWBZILSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.95, ALogP 2.57, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CC(C)C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MMPHCTQPQORTIR-JPZWBZILSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.97, ALogP 2.82, HBA 7, HBD 1, PSA 119.39, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CCO)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: WXYGLWBSFAKPEM-YGXWFPJOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.92, ALogP 1.16, HBA 8, HBD 2, PSA 139.62, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: MDVBGKAKHXNQNZ-BDURURIASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.51, ALogP 1.92, HBA 7, HBD 1, PSA 119.39, QED 0.7
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1-c1noc([C@@H](CC2CC2)[C@H](N)C(=O)N2CC[C@H](F)C2)n1.O=C(O)C(F)(F)F
InChIKey: VAGRBNRVILIBRV-NZZVAKLFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 2.23, HBA 7, HBD 1, PSA 119.39, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: LRWXQAHSGSNIJY-JPZWBZILSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.5, ALogP 2.06, HBA 7, HBD 1, PSA 119.39, QED 0.68
Compound (SMILES): C[C@H](c1nnc(-c2ccc(Cl)cc2Cl)o1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: YJVUYBIARYQGJB-NAWISMDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1noc(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: NUXSCFJEJAWFBX-NAWISMDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 3.1, HBA 5, HBD 1, PSA 85.25, QED 0.9
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)co1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: UXGQLXXIIFXQQM-UQZWWXTDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 3.7, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): C[C@H](c1n[nH]c(-c2ccc(Cl)cc2Cl)n1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: MWJOBRNZTGWNNK-NAWISMDQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.27, ALogP 2.83, HBA 4, HBD 2, PSA 87.9, QED 0.87
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-SGTGUQSISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LGHDXDHDSUZTGH-LFJCUVTJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.9, ALogP 1.76, HBA 7, HBD 2, PSA 131.42, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2
InChIKey: HYHSWNNFVLLHEA-MMKREDLLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.45, ALogP 1.91, HBA 5, HBD 2, PSA 118.1, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1noc(=O)[nH]1)(C2)C3
InChIKey: BQNOGCJLFJZJQU-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.92, ALogP 3.44, HBA 5, HBD 2, PSA 97.22, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(=O)O)(C2)C3
InChIKey: RKNILYVZCIUTKZ-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.92, ALogP 4.28, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2
InChIKey: VSBPAZLSKLWBGS-HFVRJFBJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.9, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2COCC1C[C@@H](C(N)=O)C2
InChIKey: RHXKGFMFYVEJCA-GKGIWJEVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.87, ALogP 2.14, HBA 4, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](Cc1nnn[nH]1)(C2)C3
InChIKey: YBVGWBXXKAHRFL-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.95, ALogP 3.56, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CCC(=O)O)(C2)C3
InChIKey: HHSFEYNQHTXPDX-AHTWWQKHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.95, ALogP 4.67, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC12CCC(C(N)=O)(CC1)CC2
InChIKey: LJXXAAVCYKDWBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.87, ALogP 3.19, HBA 3, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: ZIMMKUOOHAWXLF-AYOVKPNZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 450.38, ALogP 3.19, HBA 4, HBD 2, PSA 94.31, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: YMCQQNULXBTOAK-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.49, ALogP 2.3, HBA 5, HBD 2, PSA 118.1, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(N2CCOCC2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: PZSFNOREFIEVJQ-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.59, ALogP 2.26, HBA 6, HBD 2, PSA 106.78, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(OC(C)(C)C(=O)N[C@H]3C4C[C@@H]5C[C@H]3C[C@@](CC(N)=O)(C4)C5)nc2)CC1
InChIKey: MVRFQLOMWXUUJU-OECJZQBZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 469.63, ALogP 2.18, HBA 6, HBD 2, PSA 100.79, QED 0.63
Compound (SMILES): CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3
InChIKey: NOWYWFGCVSZISC-KVKMBOCQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.54, ALogP 2.61, HBA 6, HBD 2, PSA 112.13, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(C#N)cn1
InChIKey: ZFKLYMBYKJMHMS-ADYSRPFESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 380.49, ALogP 2.42, HBA 4, HBD 2, PSA 108.87, QED 0.82
Compound (SMILES): CCCn1c2ccc(NC(=O)OC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: OUAZADMJAQLGBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.56, ALogP 4.9, HBA 6, HBD 2, PSA 90.18, QED 0.44
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](CC(N)=O)(C2)C3)c1ccc(N2CCOCC2)nc1
InChIKey: BMMNJMWULKMUEW-GZHLDQJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.59, ALogP 2.38, HBA 5, HBD 2, PSA 97.55, QED 0.71
Compound (SMILES): CNc1ccc(C(C)(C)C(=O)N[C@H]2C3C[C@@H]4C[C@H]2C[C@@](CC(N)=O)(C3)C4)cn1
InChIKey: WRLITWGJOVVDNY-LDTIKURCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.52, ALogP 2.59, HBA 4, HBD 3, PSA 97.11, QED 0.7
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: RERDNSGJFYIBFA-SVBPBHIXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.69, ALogP 4.7, HBA 3, HBD 2, PSA 68.44, QED 0.38
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-VXKWHMMOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: KPKOJXZVOJTTBP-FCHUYYIVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.02, HBA 2, HBD 1, PSA 39.34, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QJJUWWQDEUFNRO-VBOOUTDYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.72, ALogP 2.77, HBA 4, HBD 5, PSA 130.34, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-SFTDATJTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1
InChIKey: QXRXXIKAVZAGHZ-LEWJYISDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CC(C)(C(=O)NC1CCCC(C#N)CCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: DJTWBQCPSRQQDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.54, ALogP 3.98, HBA 5, HBD 1, PSA 72.26, QED 0.75
Compound (SMILES): CC(C)(C(=O)NC1CC[C@@H]2[C@H](CC1)[C@H]2C(N)=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: OJTRJEAMMHBCDD-VVXSQCBMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.54, ALogP 2.41, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-ZEQRLZLVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): O=C(CCC(=O)N1C[C@@H]2CCCN2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: PZWWUMRKSGYBFR-BJKOFHAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Activity at human MC3R expressed in HEK293 cells assessed by measuring intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 3.52, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: XJQAEHQNLAKSQM-MUZLMXHHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 3.01, HBA 5, HBD 2, PSA 85.77, QED 0.69
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SXGLAMMLCWTPKO-SUFHFBDXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.56, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nc(C#N)c(N)o1)(C2)C3
InChIKey: GTHCHCGWMUMNIC-QYZWLEAQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Escherichia coli
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 454.96, ALogP 4.2, HBA 6, HBD 2, PSA 114.17, QED 0.7
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(=O)O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JBFDKOOTXBMPAU-MXYWLUFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK cells
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.55, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1nnc(N)[nH]1)(C2)C3
InChIKey: ABFKDXBHEQHAFL-FWQQIOJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 429.95, ALogP 3.46, HBA 5, HBD 3, PSA 105.92, QED 0.67
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ncc[nH]1)(C2)C3
InChIKey: XGDUOZKIZRASEM-XPFQKKRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.95, ALogP 4.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(C)(C(=O)NC12CCC(C(N)=O)(CC1)CC2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: ZJEWQOHEBJRFFN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.54, ALogP 2.7, HBA 5, HBD 2, PSA 91.56, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1
InChIKey: XXQVINRKAJUVSG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 348.87, ALogP 4.48, HBA 3, HBD 1, PSA 62.12, QED 0.87
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](c1ccno1)(C2)C3
InChIKey: PLQQJMFGNKDHGI-IRTUOURPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 414.93, ALogP 4.75, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2C[C@@H]3C[C@H]1C[C@@](/C(N)=N/O)(C2)C3
InChIKey: QGTLXYMZZZDJFY-SOHFMQRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.93, ALogP 3.55, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CCCC1C[C@H](C(=O)O)C2
InChIKey: MGYATIZKIVDSGV-QODXQOHISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.88, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(NC(=O)C3CCCC3)CC2)CC1
InChIKey: XDVGYCLZBOMGDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.51, ALogP 1.9, HBA 3, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)N3CC4CCC(CC4)C3)CC2)CC1
InChIKey: UQKFKOGOHFMDDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.57, ALogP 2.49, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: GDAGKQMCMNZJDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.48, ALogP 2.19, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC(C(C)(C)C)CC2)CC1
InChIKey: FJHLLCXNGZGREC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.47, ALogP 2.89, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIKey: LIWQRVPGHLYPQJ-JEJOPICUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.4, ALogP 3.81, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1/C=C/c1cncc(C(N)=O)c1
InChIKey: WJVCASAEBZAPDS-ONEGZZNKSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): CNC(=O)c1cncc(/C=C/c2c(Cl)cccc2Cl)c1
InChIKey: DMGXXSZZNPKCTM-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 307.18, ALogP 3.92, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QMPFHYPQDAALDA-IBGZPJMESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble Epoxide hydrolase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.52, ALogP 2.99, HBA 3, HBD 4, PSA 107.53, QED 0.43
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-UZYORVLWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at hMC4R transfected in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DKHPVUADMFUYGQ-XLIVJYPCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at hMC4R transfected in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 868.01, ALogP -0.7, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1061.25
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of recombinant CSK by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by ADP-Glo kinase assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell survival
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
InChIKey: WPOXAFXHRJYEIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.95, ALogP 4.76, HBA 7, HBD 1, PSA 68.74, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC(=O)NCc3ccccc3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: POAHYXZXLSZBDG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 727.84, ALogP 8.16, HBA 7, HBD 2, PSA 88.37, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(NC3=NCCN3)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: VLDSOJXTMRDIAY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Q208E mutant expressed in COS7 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 662.77, ALogP 6.21, HBA 9, HBD 2, PSA 83.66, QED 0.19
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: IEKPELSFCDOQBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.61, ALogP 5.01, HBA 6, HBD 1, PSA 90.29, QED 0.42
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccccc3CNC1CO2
InChIKey: QDUNOUQOKOYLCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Activity at rat dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2
InChIKey: QDUNOUQOKOYLCH-MLGOLLRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Activity at rat dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2
InChIKey: QDUNOUQOKOYLCH-LRDDRELGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Activity at rat dopamine D2L receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 3, PSA 61.72, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: UOQYIXROQIKTLQ-JYMLRBTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.49, ALogP 2.94, HBA 4, HBD 2, PSA 84.82, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(C3)C(C5)C4)[nH]c2n(CCC)c1=O
InChIKey: IDHJABAMUQNMKF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.47, ALogP 2.78, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): Cc1cc(CSC(=N)NC(=N)N)c(C)cc1CSC(=N)NC(=N)N
InChIKey: UQMGTQSCMRRWFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR:NADP+ complex expressed in Escherichia coli BL21 (DE3) rosetta cells
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 366.52, ALogP 1.61, HBA 6, HBD 8, PSA 171.5, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZAPNHSIRIXRZCP-ZRZAMGCNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.55, ALogP 1.59, HBA 8, HBD 2, PSA 128.08, QED 0.58
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)NCCC(=O)OC)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: GTUOMXJRILRSTH-PSWAGMNNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 1.98, HBA 8, HBD 2, PSA 128.08, QED 0.54
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: WREHUVWNPSWCPW-YJPTXTSQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [125I]ZM-241385 from human adenosine A2A receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.51, ALogP 3.18, HBA 4, HBD 2, PSA 84.82, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc([C@]34CC[C@](CCC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: ZWTVVWUOTJRXKM-HZCBDIJESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 3.16, HBA 6, HBD 2, PSA 109.98, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: JMEHHVKPUQMNOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.46, ALogP 2.04, HBA 6, HBD 2, PSA 92.91, QED 0.85
Compound (SMILES): CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: UFPMVCAGTVEGMT-CGDGTSQQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 427.55, ALogP 4.06, HBA 4, HBD 2, PSA 101.89, QED 0.68
Compound (SMILES): CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21
InChIKey: SYGGDNIWKSBCDC-JEACLXLTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine from human adenosine A2B receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.58, ALogP 4.3, HBA 4, HBD 2, PSA 101.89, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
InChIKey: OQCJPFYWFGUHIN-KAELQNTISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM-241385 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.42, ALogP 1.6, HBA 6, HBD 1, PSA 85.21, QED 0.83
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
InChIKey: KHWJVDNWRQSROE-FERBBOLQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.49, ALogP 3.39, HBA 6, HBD 1, PSA 58.18, QED 0.69
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)CCCC2.Cl
InChIKey: KGWXTAUOHMLWSB-UNTBIKODSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.46, ALogP 3.38, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): CC(=O)SCc1ccc(-c2cccnc2)o1
InChIKey: RZXSREPAAUXUKM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 233.29, ALogP 3.12, HBA 4, HBD 0, PSA 43.1, QED 0.82
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: BMJOHSBBMARQHC-XVFCMESISA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.23, ALogP -1.25, HBA 10, HBD 6, PSA 200.77, QED 0.24