lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: NUJWKQSEJDYCDB-GNRVTEMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.6, ALogP 5.34, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): CC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: ZILPZMJIIYWEIE-IIPCHUTBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.58, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](C)C1
InChIKey: OMYCNGWSNJQBPO-SLWXAUBPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.55, ALogP 4.56, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: MTBTXJDOIZCIGH-FUKQBSRTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.6, ALogP 5.19, HBA 5, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: QJQMEUAVQLMKRZ-REIYTJMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.57, ALogP 4.19, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DRYMTQWCHGWWOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 301.43, ALogP 2.06, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN(C)C)cc2)CC1
InChIKey: WTYYDZCVDBXKMZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 289.42, ALogP 1.91, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N2CCN(C(C)C)CC2)cc1
InChIKey: ZSXGHSBBKRVVCX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.48, ALogP 2.69, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCC3)cc2)CC1
InChIKey: XCLROSOGLOXETK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 315.46, ALogP 2.45, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCCCCC3)cc2)CC1
InChIKey: GTVPAVUJSFGDQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 343.52, ALogP 3.23, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: PWDBREUBRYUEGC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 331.46, ALogP 1.68, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CCC2)CC1
InChIKey: ABJWJGMTLYSISP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.47, ALogP 1.83, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): Cl.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1
InChIKey: MRTJHEDYFUFHHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 329.44, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(CN3CCC(F)CC3)cc2)CC1
InChIKey: CGTXVCXETZOKHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 347.48, ALogP 2.79, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(c1ccc(CN2CCC(F)CC2)cc1)N1CCN(C2CCC2)CC1
InChIKey: UCZVLCSIDIEIFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 359.49, ALogP 2.93, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C(c1ccc(CN2CCC(F)CC2)cc1)N1CCN(C2CC2)CC1
InChIKey: MGOGCSPDEHKPJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells after 45 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.46, ALogP 2.54, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1
InChIKey: QKJSCJMJRUXEEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.39, ALogP 2.9, HBA 5, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2[nH]1
InChIKey: MWUOXWJZZXSQFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.42, ALogP 2.78, HBA 6, HBD 4, PSA 136.65, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2s1
InChIKey: XDAKTDQGVCHONK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.47, ALogP 3.51, HBA 7, HBD 3, PSA 120.86, QED 0.42
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: VGYVSBCYVCCEAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.84, ALogP 3.55, HBA 5, HBD 3, PSA 107.97, QED 0.56
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: TWXSDEFMIUMCBD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 399.39, ALogP 2.81, HBA 7, HBD 3, PSA 151.11, QED 0.31
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1Cl
InChIKey: PHUGPXWDZZSZJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.84, ALogP 3.55, HBA 5, HBD 3, PSA 107.97, QED 0.56
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc(Cl)c1
InChIKey: UUMDHRCAFDKDDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.84, ALogP 3.55, HBA 5, HBD 3, PSA 107.97, QED 0.56
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1[N+](=O)[O-]
InChIKey: GJLAVWSUHSBJDS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.39, ALogP 2.81, HBA 7, HBD 3, PSA 151.11, QED 0.31
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc([N+](=O)[O-])c1
InChIKey: SLOBRYKYHRELOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Aeromonas veronii
UniProt: O31272
Assay: Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escherichia coli BL21(DE3) using imipenem substrate pre-incubated for 30 mins by Lineweaver-Burk plot method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.39, ALogP 2.81, HBA 7, HBD 3, PSA 151.11, QED 0.31
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NCOWMOZNYGRNIJ-JMUQTYQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
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@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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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)c2cc3ccccc3cc2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UBQRWDYDNDDNJX-SOGBOZPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 999.14, ALogP 0.46, 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1053.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2Cc3ccccc3CN2C(=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: OJLMERSXOXCYCN-HMHDQFTJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 989.15, ALogP -1, HBA 10, HBD 9, PSA 311.42, QED 0.07
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
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)c2cc3ccccc3cc2NC(=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: FKJRMGOKQNEHRT-SOGBOZPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 999.14, ALogP 0.46, 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
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: Kd = 25.12 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: Kd = 125.89 nM (pChEMBL 6.900000095367432)
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: Kd = 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: Kd = 158.49 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: Kd = 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: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1033.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CADGUJRMKNUYDE-XQFOLYGRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioassay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1702.94
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: LEINZPSRJVPKBF-BYOCBYEMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1730.01
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OXMBGMHYYGFSQS-PRDLDWESSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1686.99
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](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
InChIKey: MIMLYWUEMIZKII-KMZPNFOHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of MTII from mouse MC3R expressed in HEK293 cells
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1046.25
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](CC(N)=O)C(N)=O
InChIKey: MDMAWBZLIVIGDM-NJGYJDJMSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 903.1, ALogP 1.64, HBA 9, HBD 10, PSA 299.51, QED 0.04
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](CC(N)=O)C(=O)O
InChIKey: AVRCBPPRBIHPJB-ZWECOIPSSA-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 = 189.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 904.08, ALogP 2.24, HBA 9, HBD 10, PSA 293.72, QED 0.04
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 = 70.2 nM (pChEMBL 7.150000095367432)
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 = 29 nM (pChEMBL 7.539999961853027)
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 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1130.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)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](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)C(C)C
InChIKey: ZFHRJDUVXWCDTD-BSRNNTBISA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3041.43
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: 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1915.28
Compound (SMILES): CC(=O)NC(CN)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: NQSLLNQYGXVWBI-GSARXFETSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1873.2
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CC(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: QYYFVWSLIUZHPO-FFKPJCKOSA-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 = 331.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2872.43
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)[C@H](CC(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: XSDMPBPTRIHLAB-RFXHCICKSA-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 = 266.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2914.51
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: 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 = 99.9 nM (pChEMBL 7)
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: 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 = 88.3 nM (pChEMBL 7.050000190734863)
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: 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 = 41.7 nM (pChEMBL 7.380000114440918)
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: 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 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2985.59
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(COCCP(=O)(O)O)OCCP(=O)(O)O
InChIKey: FHJNOAILUXTFBF-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.26, ALogP -1.12, HBA 8, HBD 5, PSA 197.09, QED 0.22
Compound (SMILES): Nc1nc2c(ncn2CCN(CCN(CCO)CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: ZYEWFPICNGUTTE-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.39, ALogP -2.35, HBA 10, HBD 7, PSA 231.36, QED 0.14
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCN(CCO)CCP(=O)(O)O)CCP(=O)(O)O
InChIKey: PIXNHNKCMNBOQO-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.37, ALogP -1.93, HBA 9, HBD 6, PSA 205.34, QED 0.16
Compound (SMILES): Nc1nc2c(ncn2CCN(CCN(CCCO)CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: IICJQMTZDCFHBO-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.41, ALogP -1.96, HBA 10, HBD 7, PSA 231.36, QED 0.13
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCN(CCCO)CCP(=O)(O)O)CCP(=O)(O)O
InChIKey: XYRJKOCZJREBMS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 496.4, ALogP -1.54, HBA 9, HBD 6, PSA 205.34, QED 0.16
Compound (SMILES): Nc1nc2c(ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIKey: QMJISXIUHUXFGW-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.37, ALogP -2.16, HBA 10, HBD 8, PSA 268.66, QED 0.11
Compound (SMILES): O=c1[nH]cnc2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O
InChIKey: JHLUHXHQASLZGD-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 546.35, ALogP -1.74, HBA 9, HBD 7, PSA 242.64, QED 0.12
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCN(c4ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cn4)CC3)cc2)CC1
InChIKey: LOJVBFZESVZGEX-NSOVKSMOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 710.79, ALogP 1.05, HBA 10, HBD 6, PSA 225.05, QED 0.13
Compound (SMILES): CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: FNJAAAQSSJUNLD-ZHFLDEQQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1187.37
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3CCN(c4ccc(C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5ccc(Br)cc5)cn4)CC3)cc2)CC1
InChIKey: AQMMDCVVJLFRNY-PXLJZGITSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 879.81, ALogP 3.72, HBA 10, HBD 5, PSA 216.26, QED 0.12
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(N2CCN(c3ccc(N4CCN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)cc3)CC2)nc1)C(=O)O)C(=O)O
InChIKey: BBMKDPYHKWFYCV-NQUMCYNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1663.79
Compound (SMILES): O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc2O)CC(=O)O)c1
InChIKey: QJUIUFGOTBRHKP-LQJZCPKCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic assay
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 947, ALogP 1.55, HBA 13, HBD 12, PSA 370.07, QED 0.04
Compound (SMILES): CCCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: IYEUMUXJWLJKDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.45, ALogP 7.1, HBA 6, HBD 1, PSA 55.63, QED 0.12
Compound (SMILES): CCC(C)Sc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: HYGBJLNYUIUASU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.45, ALogP 7.09, HBA 6, HBD 1, PSA 55.63, QED 0.17
Compound (SMILES): CSc1nc(NCCc2cccc(Cl)c2)c2cnn(/C=C/c3ccccc3)c2n1
InChIKey: UEZMCOBJEQJJJY-ACCUITESSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.96, ALogP 5.48, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): OCCNc1nc(NCc2ccccc2)c2cnn(/C=C/c3ccccc3)c2n1
InChIKey: DLPAKDXKUDZDMG-ACCUITESSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 386.46, ALogP 3.47, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)nc(Cc3ccccc3)nc21)c1ccccc1
InChIKey: SMXZVGSOSOQCQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 453.98, ALogP 6.01, HBA 5, HBD 1, PSA 55.63, QED 0.29
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2CC(Cl)c1ccccc1
InChIKey: CYWDPEUCBCKEAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.83, ALogP 4.06, HBA 5, HBD 1, PSA 69.62, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)nn2CC(Cl)c1ccccc1
InChIKey: DMATXWLHUWDWHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.82, ALogP 4.19, HBA 5, HBD 1, PSA 69.62, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC(Cl)c1ccccc1
InChIKey: VMTZCKPMAFGPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.27, ALogP 4.71, HBA 5, HBD 1, PSA 69.62, QED 0.52
Compound (SMILES): Cc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: QQYAHZXECNNZDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.85, ALogP 4.36, HBA 5, HBD 1, PSA 69.62, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: LZFMMPRNKIQRAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 379.85, ALogP 4.06, HBA 6, HBD 1, PSA 78.85, QED 0.53
Compound (SMILES): CC(Cn1nc(-c2ccccc2)c2c(N)ncnc21)c1ccccc1
InChIKey: JVTLSVQZXZPLOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 329.41, ALogP 3.88, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CC(Cn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21)c1ccccc1
InChIKey: POHBZOWFKKKOKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.85, ALogP 4.53, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn(CC(C)c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: IKMVQRBZNJAVOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 4.19, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CC(=O)c1ccc(-c2nn(CC(C)c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: HEZVWAPSTXWGIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.08, HBA 6, HBD 1, PSA 86.69, QED 0.53