lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using 1 uM hFX-CP as substrate mixture with 3 uM 2OG, 100 uM L-ascorbic acid and high 20 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli BL21 (DE3) using high 10 uM hFX-CP as substrate mixture with 10 uM 2OG, 100 uM L-ascorbic acid and 2 uM FAS incubated for 35 mins by MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha-2A receptor expressed in PC12 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 10 mins by cAMP enzyme immunoassay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant alpha-2C receptor expressed in PC12 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 10 mins by cAMP enzyme immunoassay
Measurement: EC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of BBOX1 (unknown origin)
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Agonist activity at bovine recombinant alpha-1A receptor expressed in HEK293 cells coexpressing Gag-pol assessed as increase in intracellular calcium measured after 60 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Cricetulus griseus
UniProt: G3HDX1
Assay: Agonist activity at hamster recombinant alpha-1B receptor expressed in HEK293 cells coexpressing Gag-pol assessed as increase in intracellular calcium measured after 60 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin ) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin ) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of N-terminal his6-tagged human KDM5A (1 to 797 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged human TET1 catalytic domain (E1418 to V2136 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-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 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of His10-FLAG tagged human TET2 catalytic domain (Q969 to I2002 residues) expressed in Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of human TET3 catalytic domain (E824 to I1795 residues) expressed in mammalian cells using 5-methylcytosine as substrate preincubated for 10 mins followed by DNA-cofactor addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIKey: AHDSVCDBYISCAV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.92, ALogP 5.45, HBA 3, HBD 2, PSA 43.95, QED 0.49
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: BCPYDPOPHGIAPR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.89, ALogP 4.06, HBA 5, HBD 2, PSA 62.41, QED 0.69
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)N(C)c3ccccc3)C1)N2
InChIKey: RUTHZQZGQDICRB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.5, ALogP 3.51, HBA 6, HBD 1, PSA 91.15, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1)c1ccc(-c2cccs2)cc1
InChIKey: HLYMHQWTEQNZLL-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.51, ALogP 4.15, HBA 5, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): NC1=NONC1N1N=NC(C(=O)N/N=C/c2ccncc2)C1CN1CCCCC1
InChIKey: HCKDRYSLMNQTIQ-KEBDBYFISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against GSK3-beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.45, ALogP -0.43, HBA 11, HBD 3, PSA 145.19, QED 0.43
Compound (SMILES): NC1=NONC1N1N=NC(c2n[nH]c(-c3ccncc3)n2)C1CN1CCCCC1
InChIKey: QOSJHIAXUCUPLN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against GSK3-beta
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 397.45, ALogP 0.58, HBA 11, HBD 3, PSA 145.3, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: CUVWSABQVHBYQP-YEFSGDJUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 956.25, ALogP 12.1, HBA 11, HBD 4, PSA 204.22, QED 0.02
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: ATAZLMGGQQLRBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 257.07, ALogP 3.95, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2CF)o1
InChIKey: BROXHXHLPMAVTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 220.2, ALogP 3.11, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2cnccc2s1)C[C@H](O)CN1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: QCDSMEFLKXHFKV-RTSAQHOVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 862.92, ALogP 5.82, HBA 11, HBD 4, PSA 140.15, QED 0.11
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2ccncc2o1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: JIINVZHJRITJBO-RKJBDEQDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 796.24, ALogP 5.13, HBA 10, HBD 4, PSA 153.54, QED 0.13
Compound (SMILES): CC(C)(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: PAAHGURMBRUYHB-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 595.23, ALogP 5.01, HBA 4, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: JBMUJPIOBHXTBM-KCMFSSCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 825.28, ALogP 5.26, HBA 11, HBD 4, PSA 166.43, QED 0.12
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IXQLEZDNYJWUTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.88, ALogP 3.78, HBA 7, HBD 2, PSA 86.1, QED 0.62
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1
InChIKey: PXRDIWAVNLQFBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 4.58, HBA 7, HBD 2, PSA 86.1, QED 0.39
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1
InChIKey: NGHRIYJFWCQJNY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.87, ALogP 7.91, HBA 2, HBD 0, PSA 3.24, QED 0.35
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: DGOJTUAQSDYETG-VBASKTGHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.49, ALogP -0.72, HBA 7, HBD 4, PSA 137.07, QED 0.45
Compound (SMILES): CN1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: IMKLAZABQHZAJN-PLCAQUOPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.52, ALogP -0.38, HBA 7, HBD 3, PSA 128.28, QED 0.52
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2cnccc2s1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: ANNUMOOPAZTSPK-PDUYYWEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 828.38, ALogP 6.06, HBA 10, HBD 4, PSA 127.26, QED 0.11
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: RREAYXVIGCFJMU-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.49, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)c(Cl)c1
InChIKey: BNAFFKOTSISKMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.34, ALogP 4.3, HBA 7, HBD 2, PSA 86.1, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(Oc2ccccc2)cc1
InChIKey: HVLSCZSVTCNAQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.35, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC(C)(CO)c1ccc(CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1O
InChIKey: HOUXGOLWMLYROP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.47, ALogP 4.38, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: YBUQKGADXMDZCC-XSNPQYBQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.53, ALogP -0.46, HBA 7, HBD 3, PSA 145.35, QED 0.49
Compound (SMILES): Cc1c(Br)cccc1Nc1c(C#N)cnc2cnc(NCCN3CCOCC3)cc12
InChIKey: FKWYYDQDYYWWEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.37, ALogP 4.06, HBA 7, HBD 2, PSA 86.1, QED 0.57
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cc(Cl)cc(Cl)c1
InChIKey: QXGZFXTTXWORPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 443.34, ALogP 4.3, HBA 7, HBD 2, PSA 86.1, QED 0.59
Compound (SMILES): COc1cc(C(=O)NC[C@H]2CCC[C@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIKey: GLFVOIXTBZKQBV-WMZOPIPTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 in HeLa-T5 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 540.02, ALogP 5.29, HBA 8, HBD 1, PSA 104.82, QED 0.34
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: ZMFAZMUZJXZNMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.39, ALogP 4.72, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OC(C)(C)C)ccc2o1
InChIKey: WCXNTFOPBAIMPN-DIUXOJGBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 535.65, ALogP 4.66, HBA 7, HBD 2, PSA 131.4, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: PFRWTUNRAYXAMT-HJPURHCSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.5, ALogP 2.73, HBA 9, HBD 1, PSA 123.44, QED 0.67
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: OEMJCZSXKAMRQI-OTUOPVNPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.53, ALogP 0.86, HBA 7, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): COC(=O)[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: PFRWTUNRAYXAMT-MWTRTKDXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.5, ALogP 2.73, HBA 9, HBD 1, PSA 123.44, QED 0.67
Compound (SMILES): Cc1onc2c1c(=O)n([C@H]1CCC[C@@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIKey: UTSANVQWUWLEDP-AEFFLSMTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of MRP1-mediated doxorubicin-resistance in human HeLa-T5 cells assessed as reduction of doxorubicin IC50 percent by half
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 449.94, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: UKFYOXMBPXQXJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human c-Src in NIH3T3 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.04, ALogP 4.69, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(=O)N3CCC(C)CC3)ccc2o1
InChIKey: ITLXBONAWPOMSA-OAUQLRMZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 560.7, ALogP 3.74, HBA 7, HBD 2, PSA 121.92, QED 0.39
Compound (SMILES): Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)S(=O)(=O)C(C)C)ccc2o1
InChIKey: MSBKJDIKRQHABM-PEGRNHCYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 541.67, ALogP 3.26, HBA 8, HBD 2, PSA 135.75, QED 0.49
Compound (SMILES): CCc1nc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: NKAPDMFASDJUOH-FLIBITNWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 253.31, ALogP 2.77, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\C(=O)Nc2ccccc21
InChIKey: BYGSXWHCGYRDFF-GDNBJRDFSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 3.97, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIKey: CWPHJLDLXSWGOL-JVKQUACPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 968.26, ALogP 10.77, HBA 10, HBD 6, PSA 226.89, QED 0.02
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: BTKHYUXUOJGROG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 487, ALogP 4.92, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc([N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: YVDJXASFHISGNT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Linear competitive inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.09, ALogP 7.9, HBA 2, HBD 0, PSA 3.24, QED 0.36
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)n1
InChIKey: DRRPOWMBNXYOQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)NCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3CCC3)CC2)CCCCC1
InChIKey: GFNKOSYOJNCHSY-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 579.19, ALogP 4.37, HBA 4, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: RCKWMABJCMHYRX-KCMFSSCLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 841.35, ALogP 5.73, HBA 11, HBD 4, PSA 153.29, QED 0.12
Compound (SMILES): COc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: OBEJFOHWQWJNIL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 405.45, ALogP 3.8, HBA 5, HBD 4, PSA 117.66, QED 0.32
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: OUHMRQBQOUEGJV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.03, ALogP 4.09, HBA 10, HBD 1, PSA 100.09, QED 0.31
Compound (SMILES): COc1cnc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: MMXSCACHGJJWPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.33
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: UDZXLEWPFSJPFY-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 553.15, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(N)=O)ccc2o1
InChIKey: FEXNADKYGUVECY-UNJZAIIMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.55, ALogP 1.97, HBA 7, HBD 3, PSA 144.7, QED 0.41
Compound (SMILES): Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)ccc2o1
InChIKey: NGQJIZMPUWIXFI-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.54, ALogP 3, HBA 7, HBD 2, PSA 125.4, QED 0.63
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)s1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: APIPLLBUSGFYKP-VIHJOENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 857.42, ALogP 6.19, HBA 11, HBD 4, PSA 140.15, QED 0.11
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cc2cnccc2s1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: JHXAGQHXTOUOAK-PDUYYWEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 812.31, ALogP 5.6, HBA 10, HBD 4, PSA 140.4, QED 0.12