lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 40.97 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Inhibition of golgi Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Alpha-mannosidase 2C1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21139
Assay: Inhibition of soluble Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 11518.6 nM (pChEMBL 4.940000057220459)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Mannosidase 2, alpha B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P762
Assay: Inhibition of lysosomal Alpha-mannosidase II in rat liver
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 = 5343.4 nM (pChEMBL 5.269999980926514)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Alpha-mannosidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28494
Assay: Competitive Inhibitory activity against Golgi Alpha-mannosidase II
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 11432.5 nM (pChEMBL 4.940000057220459)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase using disaccharide
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 20843.3 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha glucosidase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: RUIQSPBXDIYJEF-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 786.63, ALogP 12.48, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: GFFNMZZDHRGXPL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 621.66, ALogP 7.89, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: ATVKBEJRGBMAHK-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 673.73, ALogP 8.96, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: CHARTEBAXLGGDS-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 745.8, ALogP 11.29, HBA 2, HBD 0, PSA 14.24, QED 0.12
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: WTALFSHAFDAHOA-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 814.69, ALogP 12.6, HBA 2, HBD 0, PSA 14.24, QED 0.12
Compound (SMILES): Cc1c(N)ccc2c(N(C)c3ccccc3)cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N(C)c6ccccc6)c6ccc(N)c(C)c65)c4)c3)c12.[Br-].[Br-]
InChIKey: GBPSMUALOCUVIK-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 706.94, ALogP 9.65, HBA 4, HBD 2, PSA 66.28, QED 0.12
Compound (SMILES): Oc1nc2ccc(Cl)cc2n1Cc1c(Cl)cccc1Cl
InChIKey: VDFKYIMTLCMJNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 327.6, ALogP 4.75, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CC(C)c1ccc(Cn2c(O)nc3ccc(Cl)cc32)cc1
InChIKey: KIPHWXPOQWXZLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity of reverse transcriptase
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 300.79, ALogP 4.57, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta (PKCdelta)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cc[nH]c45)CC3)cccc2n1
InChIKey: XIBTUZZUCSZXOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.53, ALogP 4.22, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CC(F)P(=O)(O)O)OC
InChIKey: KGVHPTQYUKZZPY-VXECIVMWSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.57, ALogP 6.45, HBA 4, HBD 2, PSA 93.06, QED 0.09
Compound (SMILES): Cc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c(Cl)c1
InChIKey: FFGXUVZDLUDJMS-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 531.94, ALogP 5.55, HBA 5, HBD 1, PSA 70.02, QED 0.33
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KYZDFCRRAMNNJS-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 585.91, ALogP 6.26, HBA 5, HBD 1, PSA 70.02, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): C[C@@H](c1ccc(N2CCCCC2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SXHUEMOMKRTETQ-JSWFFFCJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.45, ALogP 2.68, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNWMZYMQBGCTKT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): OC[C@H]1O[C@@H](n2c(N3CCc4ccccc43)nc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RLAGTMPTZTWDKF-ZDXOVATRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against Human Recombinant Adenosine Kinase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.49, ALogP 1.88, HBA 10, HBD 4, PSA 128.79, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCSCCCC(=O)O)c1
InChIKey: KUQBIVNMUSAYOR-VRDGUJSXSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.59, ALogP 3.27, HBA 5, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](F)COP(=O)(O)O
InChIKey: VJROYHGHFOTHDX-SQUSKLHYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.52, ALogP 6.01, HBA 4, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): CCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JRCLQINIPLXOIZ-RUPCYPOASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 840.09, ALogP 3.71, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DPZNJGKLXUVILJ-YOEXWAKESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 854.11, ALogP 4.1, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCYDDEYLARALIR-SHOCBOQASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro agonist potency for Mouse Melanocortin 1 receptor
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 868.14, ALogP 4.49, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): C[C@@H](CN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: BQSSMLBFNCTWMP-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 526.56, ALogP 4.73, HBA 6, HBD 0, PSA 58.14, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])O.[Na+]
InChIKey: NWOPIWLNGYLZCJ-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CCOc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GVDSXDNAIPJAFW-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 545.51, ALogP 5.12, HBA 6, HBD 1, PSA 79.25, QED 0.31
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2cccc(OCC(F)(F)F)c2F)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: OEDJOULJFVDPNS-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 599.48, ALogP 5.66, HBA 6, HBD 1, PSA 79.25, QED 0.27
Compound (SMILES): CC(C)Oc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: RVHJCDMUNHOSHG-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 559.54, ALogP 5.51, HBA 6, HBD 1, PSA 79.25, QED 0.29
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Br)c2)cc1/C=C/C(=O)NO
InChIKey: SJJGSZWKXVOSHP-KQQUZDAGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.22, ALogP 3.2, HBA 4, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): COc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: CZACKYMYCASXIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 3.3, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)CN1Cc2ccccc2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: QRIQVBATGIEMJM-RPLLCQBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat Opioid receptor mu
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 471.6, ALogP 3.19, HBA 4, HBD 3, PSA 95.66, QED 0.49
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]iloprost binding to human prostanoid IP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): COc1cccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIKey: ROJAXROLRVQJKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)CCC1CC1
InChIKey: OPHYEXYVUVQGHH-IEPXPHTDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.53, ALogP 3.07, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: NRPQELCNMADTOZ-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of 8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in chinese hamster ovary cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.57, ALogP 3.58, HBA 7, HBD 0, PSA 81.93, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: WYCFFUNCVUEJEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.5, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.59
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1
InChIKey: SKOHCURJIZFDJS-ZIAGYGMSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Effective concentration required for prostanoid EP4 receptor activity was determined
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.48, ALogP 4.09, HBA 5, HBD 2, PSA 90.98, QED 0.51
Compound (SMILES): Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
InChIKey: FLSQOZGEXDSRAP-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.6, ALogP 5.5, HBA 2, HBD 2, PSA 59.8, QED 0.33
Compound (SMILES): Cc1ccc2c(OCCN3CCN(CN4C=CC5=CC(=O)CC=C5O4)CC3)cccc2n1
InChIKey: QEBCPSVFPDGMJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.52, ALogP 3.04, HBA 7, HBD 0, PSA 58.14, QED 0.7
Compound (SMILES): CC(=O)OCCN1C(=O)c2c(SC(=N)N)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: DZTYPAPRGHQFAY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 507.55, ALogP 0.4, HBA 10, HBD 2, PSA 173.05, QED 0.18
Compound (SMILES): N=C(N)NCCC(=O)N[C@H]1CSSC[C@H](C(=O)NCCc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DYXVNDRFWPHOLI-ZXYZSCNASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 808, ALogP -0.29, HBA 10, HBD 11, PSA 292.03, QED 0.04
Compound (SMILES): N=C(N)NCCCN[C@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: PDAUJFCNDYTSNI-GPJHCHHRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 673.87, ALogP -1.4, HBA 9, HBD 10, PSA 268.72, QED 0.05
Compound (SMILES): O=C(O)CCN1CCN(C2(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: VQFRAJKJRLAZOI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 531.36, ALogP 1.9, HBA 7, HBD 3, PSA 128.28, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1cc(/C=C/C(=O)NO)n(C)c1
InChIKey: GMDLUFKQPDBUPT-FIFLTTCUSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.35, ALogP 2.45, HBA 5, HBD 2, PSA 80.56, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)c(N1CCCCCC1)cc[n+]2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCCCC4)c4ccccc43)cc2)cc1
InChIKey: XCHSAOWOFOSBCE-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 632.9, ALogP 9.09, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): [Br-].[Br-].c1ccc(Nc2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(Nc6ccccc6)c6ccccc65)cc4)cc3)c3ccccc23)cc1
InChIKey: GDTKHIAKNQZUFS-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 620.8, ALogP 9.82, HBA 2, HBD 2, PSA 31.82, QED 0.16
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: NLYNXGLFRBTCKX-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 648.85, ALogP 9.87, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DGBVSSXGHKAASQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 717.74, ALogP 11.17, HBA 2, HBD 0, PSA 14.24, QED 0.14
Compound (SMILES): Nc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: DGRBMHGUUDFNKL-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 496.66, ALogP 5.61, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
InChIKey: HVZZKKNMUPIPGL-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Ex vivo inhibitory concentration against human choline kinase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 552.77, ALogP 6.58, HBA 2, HBD 0, PSA 14.24, QED 0.19
Compound (SMILES): O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1
InChIKey: QMQDJJVJCMQHOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human Estrogen receptor Alpha
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 332.31, ALogP 4.27, HBA 5, HBD 0, PSA 69.65, QED 0.32
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(C)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: STHBOQUYXBHUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.51, ALogP 3.96, HBA 6, HBD 0, PSA 71.74, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc1/C=C/C(=O)NO
InChIKey: WJTNMQHQFPWOHR-BBYAVRKXSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.39, ALogP 3.59, HBA 4, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: DKKRPOLVVBUVAA-SLXLDTPDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1519.47
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)c2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
InChIKey: JISZVQDLLQSZFN-FETOTSAZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity against human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1490.43
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WJRHOGLBMOCHHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in murine J774 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CF)COP(=O)(O)O
InChIKey: QCYIVIRLUVTLGV-SQUSKLHYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 438.52, ALogP 6.01, HBA 4, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1
InChIKey: QMIDPCJVTGIENJ-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 329.36, ALogP 1.25, HBA 6, HBD 2, PSA 111.3, QED 0.64
Compound (SMILES): N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIKey: IHOFNNLGWKRZBL-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 1.09, HBA 6, HBD 2, PSA 115.74, QED 0.85
Compound (SMILES): COC(=O)CSc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
InChIKey: VJPJYGRWIQASKN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.57, ALogP 0.68, HBA 11, HBD 0, PSA 149.48, QED 0.27
Compound (SMILES): CCOC(=O)C[C@@H](Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O)C(=O)OCC
InChIKey: LBKKUCOWOUOPJT-HXUWFJFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration against human caspase-3
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 620.64, ALogP 0.71, HBA 13, HBD 1, PSA 187.81, QED 0.2
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XDLJELQQEILLFZ-URRWLXDFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 1847.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-XVRHLUALSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 17.12 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1338.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-JUYCQENKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 147.07 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1338.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZSONGANRJTVTCP-FHYJZJLOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1322.52
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: PWVUYOZSIWYFJW-MYBKRMQRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1368.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: LZYYGZAXFMYSBE-UHFDWKIASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cells
Measurement: Ki = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1388.61
Compound (SMILES): CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(Oc3ccccc3)ccn2)cc1
InChIKey: QDQFZHMSACCLBQ-HKBQPEDESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Effective concentration for cellular chloride transport in C127 mouse epithelial cell transfected with recombinant Delta F508 CFTR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.65, ALogP 6.81, HBA 4, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2)cc1
InChIKey: HBZQDULNYRWEEB-XMHGGMMESA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Estrogen-Related Receptor gamma activity in FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.39, ALogP 3.3, HBA 3, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(N)cc2)cc1
InChIKey: WBNPZDJIFBDPOL-DEDYPNTBSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Estrogen-Related Receptor gamma activity in FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.4, ALogP 2.88, HBA 4, HBD 2, PSA 70.72, QED 0.49
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: GCIDJPAHOAQOPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.49, ALogP 3.35, HBA 7, HBD 1, PSA 91.97, QED 0.46
Compound (SMILES): O=C1C(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: OQFFEHHVKRCXNU-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibitory concentration against MurA enzyme in Escherichia coli
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 481.42, ALogP 7.1, HBA 2, HBD 0, PSA 40.62, QED 0.24
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO
InChIKey: QRDAPCMJAOQZSU-KQQUZDAGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibitory concentration against maize histone deacetylase 2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC/C(=C\c1cc(/C=C/C(=O)NO)n(C)c1)C(=O)c1ccccc1
InChIKey: JCXXCZVTLZJOMA-LVICEBGESA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(F)P(=O)(O)O)OC
InChIKey: AXYAECHUOCJWMS-XJDOXCRVSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonistic activity as increased intracellular calcium level by human LPA3 receptor expressed in Sf9 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 5.89, HBA 4, HBD 2, PSA 93.06, QED 0.14