lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O
InChIKey: HUXCMOSLMQJMGG-IJXJEDSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1772.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CZAFJQFHVPEMKH-LXMWGWPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1832.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2)[C@@H](C)O
InChIKey: SJAAJSMNJLZUJU-KSROMGJUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1834.17
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XYIDQVLTFQUKGG-NKWBYMEMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1445.65
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CMUIIIJAMAXXJO-IMSVJTHKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1505.7
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MTKQTEXYJKPBQD-GNDHHEKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 977.14, ALogP -1.22, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VOZOJZLWKUURJE-DYRRNQNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ABDZRUUUDYEBLY-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 991.16, ALogP -0.83, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CUCIWQUVTBPPBH-JHQNEBCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MCWLVPXLYJOXFN-JHQNEBCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LSXYNCPPYBOAHI-DYRRNQNHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(c2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XKBSPKDFMWAVMQ-JMUQTYQMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 963.11, ALogP -1.09, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BWTFBDOLYUCQEU-UZKRJQGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 991.16, ALogP -0.83, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FNNIXVXBPJLPNQ-JHQNEBCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DNVIWLKKWIYAKK-JHQNEBCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of MTII from mouse MC4R expressed in HEK293 cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1027.2
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WMSRBVZRMJAEOB-VTXVSAOZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 920.09, ALogP -0.47, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): C[C@@H]1NC(=O)C(CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-KVDLRQQCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IDMQXEOIBQUTEE-UZKRJQGBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)C(CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DOFWVHHZMVXZDY-JMUIZCTFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 977.18, ALogP -0.36, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GECURXWEFHHWFQ-LVXPXGLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 991.21, ALogP 0.03, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KEMPMTFFIIKEBA-LVXPXGLXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1033.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HTCGERLICUQAHJ-OCQQJKEXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 918.11, ALogP 2.63, HBA 9, HBD 10, PSA 293.72, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O
InChIKey: JAWPFCXDIHXCLS-QBZZQPRGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1002.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)O)C(N)=O
InChIKey: MTYDDMBFZLAIDF-ROBDFGABSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human GHSR1a receptor expressed in COS-7 cells assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1130.4
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: AFKDNXVZFDQAAI-YFNZKPSRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y Y2 receptor expressed in COS-7 cells cotransfected with chimeric Gi/q protein assessed as inositol phosphate accumulation after 2 hrs by anion exchange chromatography
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1915.28
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: QIXJWOHDYOZJQE-JKEDSJIGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed in COS7 cells after 75 mins by competitive receptor binding assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 2886.46
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: CIWUKKQOWZYTKU-YUQUQSSBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed in COS7 cells after 75 mins by competitive receptor binding assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 2928.54
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: NAITVKNZDVDBSV-DFJVIGTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed in COS7 cells after 75 mins by competitive receptor binding assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 2857.41
Compound (SMILES): CC(=O)NC(CNC(=O)CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: KDBNIHDNBCRMOL-CAPRCHIVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed in COS7 cells after 75 mins by competitive receptor binding assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 2985.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC(Cl)c1ccccc1
InChIKey: VMTZCKPMAFGPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of [gamma33P]ATP as substrate in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.27, ALogP 4.71, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)c4)cc3=O)ccc2nn1C1CC1
InChIKey: FAALBEAEXAFDGY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated Ca2+ mobilization measured every 2 secs by fluorometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.47, ALogP 5.49, HBA 6, HBD 0, PSA 49.05, QED 0.41
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1
InChIKey: DVRUQNLSZFAFOD-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.41, ALogP 4.14, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CCC1Oc2cnccc2-c2ccc(C(=O)N[C@H](C)c3cccc(OC)c3)cc21
InChIKey: TUQZDIZIVRTIGP-JGHKVMFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.47, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(Cl)ccc3[nH]2)C1=O
InChIKey: ZTCZDQPROVYAKT-SGANQWHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.9, ALogP 5.53, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(C(F)(F)F)ccc3[nH]2)C1=O
InChIKey: SAHIAXKCYNHCNR-SGANQWHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.45, ALogP 5.9, HBA 4, HBD 1, PSA 75.29, QED 0.35
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(NS(C)(=O)=O)ccc3[nH]2)C1=O
InChIKey: DOOQQDHMKLPEPW-AKJBCIBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cc[nH]n4)ccc3[nH]2)C1=O
InChIKey: GUBRAVHQGKLPME-JYRCXFKTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 495.51, ALogP 5.27, HBA 5, HBD 2, PSA 103.97, QED 0.33
Compound (SMILES): Cc1nocc1-c1ccc2[nH]c([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccc(F)cc4)C3=O)nc2c1
InChIKey: XSOMCGRRWBDXDY-LDLUVENISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 510.53, ALogP 5.84, HBA 6, HBD 1, PSA 101.32, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(N4CCOCC4)ccc3[nH]2)C1=O
InChIKey: IRAXFIAWXJVVGU-SONOPUAISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 514.56, ALogP 4.72, HBA 6, HBD 1, PSA 87.76, QED 0.4
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cc(-c4cccnc4)ccc3[nH]2)C1=O
InChIKey: QZHFQEFAPKPMGA-HZAQMHFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.54, ALogP 5.94, HBA 5, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3c(NS(C)(=O)=O)cccc3[nH]2)C1=O
InChIKey: KUPHFXYMPCLWSV-AKJBCIBTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in CHOK1 cells assessed as inhibition of D(-)-norgestrel-induced protein interaction with steroid receptor co-activator peptide after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.56, ALogP 4.25, HBA 6, HBD 2, PSA 121.46, QED 0.37
Compound (SMILES): c1cc2c(cn1)C1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-LLVKDONJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)[C@@H]1CCCN1CC2
InChIKey: FDWOQIUEMPLHRR-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): c1cc2c(cn1)CCN1CCCC21
InChIKey: ASKWYHRLONQFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cell membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 174.25, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZKUKMWMSYCIYRD-ZXFNITATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.83, HBA 9, HBD 2, PSA 145.08, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)c(F)c3)c3c(c2)OC(C)(CO)C3)nc1
InChIKey: CCFYJFIRLYYRLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 491.52, ALogP 4.11, HBA 6, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N1
InChIKey: ARPMOQQOTWEYPJ-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: RJZXRAGFTZLOMH-JZVHMONDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIKey: GCHJSPHMXAERLA-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(F)cc2F)NC1=O
InChIKey: KHTWCFUYZMYKIU-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC1=O
InChIKey: KSHPZZJWHIWTSE-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LNAXFXDAZYIVOU-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 745.85, ALogP 0.62, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JMEAERPFLWHOHL-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 763.84, ALogP 0.76, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IPDATJKZKSJYTA-WUXKFAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 795.86, ALogP 1.5, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1
InChIKey: NBMJTOOHXJGJNZ-RJOTYRNVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of APC (unknown origin)
Measurement: Ki > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 663.53, ALogP 2.94, HBA 10, HBD 4, PSA 178.02, QED 0.18
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: XTAFGJNJWKVLFD-HZMBPMFUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.37, ALogP 2.36, HBA 5, HBD 1, PSA 77.04, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2ccccc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: BKDQILJETGHUPY-KSSFIOAISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.41, ALogP 2.69, HBA 3, HBD 2, PSA 75.43, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)c(F)cc2C1)[C@H]1CCc2cc(F)c(F)cc21
InChIKey: ZLZAMBGZDXFNOU-SGTLLEGYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.39, ALogP 2.97, HBA 3, HBD 2, PSA 75.43, QED 0.75
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccccc21
InChIKey: XXSRKEYKCVAYLV-KXBFYZLASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 2.72, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CN1C(=O)CN(C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)Cc2ccc(F)cc21
InChIKey: GWDULQIZASXREQ-KXBFYZLASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using H-Gly-Pro-AMC substrate after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C#CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: WTNNMLDACNCSLE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 242.28, ALogP 1.47, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C#CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: LVHAYRSOCMMKEC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 256.3, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): C=CCNC(=O)Cc1c[nH]c2ccc(OC)cc12
InChIKey: BRKWQBQNZRMYKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 244.29, ALogP 2.02, HBA 2, HBD 2, PSA 54.12, QED 0.79
Compound (SMILES): C=CCNC(=O)CCc1c[nH]c2ccc(OC)cc12
InChIKey: JXBBKUQHMIWSST-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 258.32, ALogP 2.41, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3ncc(C)o3)c2c1
InChIKey: IMPJQMQNCUKICE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 989 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 3.06, HBA 3, HBD 1, PSA 51.05, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3ncc(C)o3)c2c1
InChIKey: ASCRDPDMLVIBCT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.3, ALogP 3.26, HBA 3, HBD 1, PSA 51.05, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(Cc3nc(C)no3)c2c1
InChIKey: GMAGWXCHEKSNFJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(C)o3)c2c1
InChIKey: JKHSLYJLXZHECY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.27, ALogP 2.46, HBA 4, HBD 1, PSA 63.94, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnc(C)o3)c2c1
InChIKey: ZGFUHVGCOVQFNB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 257.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCc3nnco3)c2c1
InChIKey: CCWOIVFWOGTGCZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.27, ALogP 2.34, HBA 4, HBD 1, PSA 63.94, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)o3)c2c1
InChIKey: DGTHCJFNSOZKMO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.24, ALogP 1.44, HBA 4, HBD 2, PSA 83.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
InChIKey: RRCYFTXMWOJGMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 259.26, ALogP 1.64, HBA 4, HBD 2, PSA 83.91, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=S)o3)c2c1
InChIKey: JOHVHDJOJYWOJP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.31, ALogP 2.81, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(CCc3n[nH]c(=S)o3)c2c1
InChIKey: PVESIZVQVYYRLJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 275.33, ALogP 3.01, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(Cc3n[nH]c(=O)n3C)c2c1
InChIKey: JNDDZHSVVIYAPH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.28, ALogP 1.19, HBA 4, HBD 2, PSA 75.7, QED 0.74
Compound (SMILES): CCn1c(Cc2c[nH]c3ccc(OC)cc23)n[nH]c1=S
InChIKey: CDVYKIKHQZXGIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.38, ALogP 3.04, HBA 4, HBD 2, PSA 58.63, QED 0.73
Compound (SMILES): CCNc1nnc(Cc2c[nH]c3ccc(OC)cc23)s1
InChIKey: DIDVMNKRIDUMKO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 288.38, ALogP 3.05, HBA 5, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc(Nc4cc(C5CC5)[nH]n4)c4sccc4n3)C[C@@H]12
InChIKey: QXQGBBYXXQZSKI-MSRIBSCDSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.46, ALogP 2.43, HBA 7, HBD 3, PSA 95.75, QED 0.67
Compound (SMILES): N[C@H]1CC[C@H](CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)CC1
InChIKey: TUBDCTXNBUJRCI-AULYBMBSSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 327.44, ALogP 2.75, HBA 6, HBD 4, PSA 104.54, QED 0.65
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2ccc3[nH]ccc3c2)n1
InChIKey: MERRGQWRCCBKDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of recombinant human GST-tagged PAK1 kinase domain expressed in baculovirus expression system assessed as suppression of phosphorylation of coumarin/fluorescein-labelled FRET peptide substrate at Ser/Thr19 residues preincubated with substrate for 10 mins followed by enzyme addition measured after 60 mins by Z-Lyte assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.41, ALogP 3.91, HBA 5, HBD 4, PSA 94.31, QED 0.42
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: SGUZXWKWTMWMCR-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.44, ALogP 4.48, HBA 5, HBD 4, PSA 94.31, QED 0.41
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: DXUVJKCCXSAUKZ-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.43, ALogP 3.87, HBA 6, HBD 4, PSA 107.2, QED 0.42
Compound (SMILES): Clc1c(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)ccc2[nH]cnc12
InChIKey: DYLHVDVCWIEYSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.84, ALogP 3.96, HBA 6, HBD 4, PSA 107.2, QED 0.4
Compound (SMILES): CN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LDWBULFGVRAVMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.87, ALogP 3.99, HBA 6, HBD 3, PSA 98.41, QED 0.46
Compound (SMILES): CCN(Cc1ccc2[nH]cnc2c1Cl)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: LXAVLHJMLKIDME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.9, ALogP 4.38, HBA 6, HBD 3, PSA 98.41, QED 0.42
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIKey: SJCIADFNBNFHIX-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 556.67, ALogP 5.71, HBA 6, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2)cc1
InChIKey: QRCPXBRMOBALAS-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.67, ALogP 5.71, HBA 6, HBD 2, PSA 97.72, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cncc(Br)c2)cc1
InChIKey: HHZGNTLQYHMRTI-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 635.57, ALogP 6.47, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2Br)cc1
InChIKey: SXBFQBBEMSDWMW-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 635.57, ALogP 6.47, HBA 6, HBD 2, PSA 97.72, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: LRGQQQITIJMVGU-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 591.12, ALogP 6.36, HBA 6, HBD 2, PSA 97.72, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2N)cc1
InChIKey: GHFUEMFRBNDQCW-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 571.69, ALogP 5.29, HBA 7, HBD 3, PSA 123.74, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncccc2F)cc1
InChIKey: OBTFKDIQADGXQP-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.66, ALogP 5.85, HBA 6, HBD 2, PSA 97.72, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(F)n2)cc1
InChIKey: HAKZUMWJXAWWDO-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 574.66, ALogP 5.85, HBA 6, HBD 2, PSA 97.72, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ncc(F)cc2F)cc1
InChIKey: VYVYNCOEFFUNJV-SSEXGKCCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 592.65, ALogP 5.99, HBA 6, HBD 2, PSA 97.72, QED 0.19
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(C)n2)cc1
InChIKey: GMBCTBIYBRKBRT-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 570.7, ALogP 6.02, HBA 6, HBD 2, PSA 97.72, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(OC)n2)cc1
InChIKey: WCEXPLPFTFQKQS-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 586.7, ALogP 5.72, HBA 7, HBD 2, PSA 106.95, QED 0.19