lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIKey: PMGOIDPKQRWFDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING pathway harboring WT/R232H genotype in human PBMC cells assessed as increase in MX1 mRNA expression incubated for 6 hrs by RT-PCR analysis
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.78, ALogP 3.07, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
InChIKey: PMGOIDPKQRWFDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.78, ALogP 3.07, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
InChIKey: ZFKROQGJBISIGH-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1295.48
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-JTQLQIEISA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccccc3o2)cc1
InChIKey: JPXOLQFKWRYZSF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 351.41, ALogP 3.01, HBA 4, HBD 3, PSA 83.37, QED 0.45
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-SNVBAGLBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
InChIKey: ZFKROQGJBISIGH-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JVWKAZWAKYPEFG-FUMMPRLDSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43144
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1295.48
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-JTQLQIEISA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-SNVBAGLBSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIKey: OAZAPIKYVGRNCO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Safety47 Scan (DiscoverX - Eurofins)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 5.22, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
InChIKey: ZFKROQGJBISIGH-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.33, ALogP 3.29, HBA 5, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-JTQLQIEISA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1
InChIKey: FOQLMZZERLCNFU-SNVBAGLBSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c2cnc(C(F)(F)F)cc21
InChIKey: JPSORPODXWGJEF-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.52, ALogP 6.38, HBA 6, HBD 3, PSA 83.45, QED 0.22
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)cn2n1
InChIKey: WLZFGIFJFBBTJD-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.42, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): Cc1c(NCc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: WAYWACMWSOIEBX-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.61, ALogP 4.65, HBA 7, HBD 4, PSA 127.5, QED 0.21
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccccc3)nc2n1C1CCCC1
InChIKey: OVQUGVBKULDISV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.44, ALogP 3.99, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: MLHCNCBAGXONLE-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.93, ALogP 4.35, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): C=CC(=O)NC(Cc1ccccc1)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: GLRFVOOMFBLXQE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 2.84, HBA 6, HBD 3, PSA 117.07, QED 0.28
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)ccc1=O
InChIKey: KJJMNWWMDYYZSU-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.48, ALogP 4.17, HBA 6, HBD 3, PSA 87.63, QED 0.42
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: IBGWLSYPVQSCKO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 122.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 992.53, ALogP 7.14, HBA 11, HBD 4, PSA 216.34, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: FGLJRTCRTWNNIT-NRFANRHFSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.5, HBA 6, HBD 2, PSA 108.28, QED 0.34
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)cccc1-c1cccc(COc2ccc(CN3CCCC[C@H]3C(=O)O)cc2Br)c1C
InChIKey: SDCCYXRWWJGRKC-UWXQCODUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 834.65, ALogP 9.53, HBA 6, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: ZSRJHKPSYBRKTN-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 451.49, ALogP 3.37, HBA 6, HBD 3, PSA 117.07, QED 0.33
Compound (SMILES): CC(C)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: FRZSASJCYQFEKM-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.46, ALogP 3.91, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2n2cc(C(C)C)nc12
InChIKey: KSHZWPCJWQWIST-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 residues)/GST-tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.57, ALogP 3.46, HBA 9, HBD 2, PSA 100.34, QED 0.42
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc3nc(NC(=O)C(=O)O)sc3c2)c(Cl)c1Cl
InChIKey: QOIXLMNVJYVPLA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.24, ALogP 3.52, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(-c3cn[nH]c3)cc12
InChIKey: JASLFJDPMFIVTK-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: JYGHIHQUUSIMSX-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 468.51, ALogP 3.06, HBA 6, HBD 3, PSA 103.01, QED 0.53
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccco2)cc1
InChIKey: LWCWWDARQBRUKC-LGJNPRDNSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 488.53, ALogP 3.66, HBA 9, HBD 3, PSA 144.46, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C)cc4n3)C2)cc1
InChIKey: SOLCFLIAEVHGHM-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.78, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): N#Cc1cccc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNCCO)c1
InChIKey: ZUVJBCQJJANNIW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 572.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.6, ALogP 5.09, HBA 5, HBD 2, PSA 85.59, QED 0.31
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1
InChIKey: SODIMCQABALFOL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 294.36, ALogP 3.59, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: AAWYAFMPUFDEST-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.26, ALogP 4.45, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIKey: JEGFRLPVXLIISK-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 2.11, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3c(-c4nc[nH]n4)sc(N4CCOCC4)c3C#N)cc2)cc1
InChIKey: XFCXAWJIEAOPLX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 485.57, ALogP 4.86, HBA 7, HBD 3, PSA 118.96, QED 0.37
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC23CCC3)n1
InChIKey: QSLRLRWDYRBXAF-CYBMUJFWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 447.49, ALogP 2.44, HBA 9, HBD 1, PSA 102.52, QED 0.76
Compound (SMILES): COc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIKey: JAGSBTCNHPBZIM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.49, ALogP 4.18, HBA 9, HBD 1, PSA 106.79, QED 0.31
Compound (SMILES): O=S(=O)(CF)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: WDWVBDVZSOLQEF-NSHDSACASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 457.45, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.51
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UWTRQPMYWUMSLT-HHBAWIGLSA-H
Target: Coagulation factor IX/VIII (PROTEIN COMPLEX), Homo sapiens
UniProt: P00740
Assay: Inhibition of human citrated plasma iXase (factor 8a-factor 9a complex) preincubated for 2 mins followed by factor 10 addition and measured after 1 min by FXa chromogenic substrate SXa-11 based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1330.13
Compound (SMILES): CCn1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)c1C
InChIKey: VXSDLKJLZQRLMC-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 441.54, ALogP 4.23, HBA 7, HBD 1, PSA 90.52, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: MJOVPABKFQFAHK-YEFOHOTDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.53, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): O=C1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: ATJQTZNXNHGWDW-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 472.47, ALogP 3.22, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): CNc1cc(F)cc2c(NCC3(N)CCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: GRAJFAWNYNRYPL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 453.47, ALogP 2.95, HBA 6, HBD 6, PSA 149.34, QED 0.32
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccncc12
InChIKey: BSOULYWSPPMXDY-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): FC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: CTTRZYCHOADLNP-JTQLQIEISA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 443.45, ALogP 5.12, HBA 5, HBD 3, PSA 65.63, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: NAQIPIOFNXTKIE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.45, ALogP 3.07, HBA 6, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: MPOVNMQJTKXOAG-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.56, ALogP 2.87, HBA 7, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCDLASLXDUVOPP-HNNXBMFYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FFNYRLQYKOHGDF-YOEHRIQHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.46, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.68