lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperon from human D3R expressed in HEK293 cell membranes measured after 90 mins in Tris buffer containing NaCl by topcount assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-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 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl by TR-FRET assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of 5-HT-evoked 5-HT4 receptor-mediated contractions in the guinea pig distal colon longitudinal muscle myenteric plexus (LMMP)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-7-OH-DPAT from human D3R expressed in HEK293 cell membranes measured after 90 mins in EBSS buffer by topcount assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine)
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5RJP0
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 4 mins at 37 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-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 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-7-OH-DPAT from human D3R expressed in HEK293 cell membranes measured after 90 mins in Tris buffer by topcount assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 56360 nM (pChEMBL 4.25)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9A6
Assay: Binding affinity to Escherichia coli BL21 FtsZ assessed as dissociation constant of hydrophobic probe ANS-FtsZ complex fluorescence quenching incubated for 30 mins by double reciprocal plot analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]2 in Neuroblastoma-Glioma NG-108-15 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-7-OH-DPAT from human D3R expressed in HEK293 cell membranes measured after 90 mins in Tris buffer containing NaCl by topcount assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-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 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 8641.5 nM (pChEMBL 5.059999942779541)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ assessed as dissociation constant of intrinsic tryptophan quenching incubated for 30 mins by double reciprocal plot analysis
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: In vitro Binding affinity towards alpha-7 nAChR was determined
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from recombinant human 5HT1A receptor stably expressed in CHO cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 6514 nM (pChEMBL 5.190000057220459)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-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 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 635.11 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: In vitro Binding affinity towards alpha-3 (PC12) nAChR was determined
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from recombinant human 5HT1B receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3508 nM (pChEMBL 5.460000038146973)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3847.25 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration that causes inhibition of alpha-7 nAChR, was determined. Values are expressed as EC50 +/- SEM.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from recombinant human 5HT1D receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 602.14 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src by filter-binding assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in spontaneously beating guinea pig right atrium assessed as inhibition of serotonin-induced maximum response by competitive binding assay
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from recombinant human 5HT1E receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 2693.3 nM (pChEMBL 5.570000171661377)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 579.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl by filter-binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Evaluated for the antagonistic activity against Serotonin 5-hydroxytryptamine 4 receptor in non-electrically stimulated guinea-pig ileum.
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from recombinant human 5HT3 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (1 to 285 residues) (unknown origin) expressed in Escherichia coli using KKLNRTLSFAEPG as substrate in presence of ATP by fluoro-spark kinase assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: PDSP Secondary Binding target: DRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1077.96 nM (pChEMBL 5.96999979019165)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition constant against nicotinic acetylcholine receptor alpha7
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from recombinant human 5HT5A receptor stably expressed in Flp-In CHO cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 87.45 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChIKey: KHOITXIGCFIULA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.4, ALogP 4.11, HBA 5, HBD 0, PSA 65.49, QED 0.51
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
InChIKey: CHNUOJQWGUIOLD-NFZZJPOKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 319.41, ALogP 2.92, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: XSDQTOBWRPYKKA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIKey: SEBMTIQKRHYNIT-UHFFFAOYSA-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 290.41, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: LLBLNMUONVVVPG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 205.04 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-ITGUQSILSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86