lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: FDOKQVZAJATZRG-SGWCAAJKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.48, ALogP 2.47, HBA 8, HBD 0, PSA 114.64, QED 0.33
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRA
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCC(N)C3)c21
InChIKey: PHWHNHYZZNJPLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC
InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-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 308.42, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.75