lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-FXUDXRNXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: KGSRWXSYHTYCIB-UKTHLTGXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.34, ALogP 3.37, HBA 5, HBD 1, PSA 63.83, QED 0.88
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: IPTGRSACOGFTEC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 355.81, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WEXOJPXJSPZJOL-ITNKIYFISA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 798.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 651.74, ALogP 5.08, HBA 7, HBD 2, PSA 112.31, QED 0.2
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12
InChIKey: KFAKESMKRPNZTM-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 4.07, HBA 3, HBD 1, PSA 34.25, QED 0.56
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JHLHNYVMZCADTC-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human recombinant KOR assessed as inhibition constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): COc1ccc2c(CCCN3CCCCC3(C)C)cccc2c1
InChIKey: HIWAVYUYUIOSIH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor in Dunkin guinea pig brain membrane without cerebellum by competition binding assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 8598 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
InChIKey: VQANFEQCHHCOAG-QGZVFWFLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of GABA uptake at GAT-1 (unknown origin)
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.53, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(C(O)Cn2ccnc2)cc1
InChIKey: NCSHDJZAOSCRPM-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomes using NADPH as substrate incubated for 60 mins by spectrometry based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.23, ALogP 1.52, HBA 5, HBD 1, PSA 81.19, QED 0.64
Compound (SMILES): CN(C)c1ccc(SC#N)cc1
InChIKey: WCCIEZDFRJREQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 178.26, ALogP 2.33, HBA 3, HBD 0, PSA 27.03, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIKey: DEGMILQNXHRUSN-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat brain synaptosomes GAT1 assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 367.49, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): Brc1cccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)c1
InChIKey: WAUBOCWMTBAXMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 388.31, ALogP 3.04, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): NC1CC1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): CN(C)CCNCc1ccc(CNCCN(C)C)cc1
InChIKey: NZZOQVOPBCORCZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08565
Assay: Competitive Binding Assay: A synthetic 14-mer peptide, TN14003, was previously reported to block both SDF-1/CXCR4 mediated invasion in vitro and metastasis in vivo with a high specificity by binding competitively with its ligand SDF-1. Aa competitive binding assay using biotin-labeled TN14003 and streptavidin-conjugated rhodamine was developed to determine the binding efficiency of new chemical entities to the SDF-1 binding domain of CXCR4. Cells incubated with high affinity compounds show only blue nuclear staining, whereas compounds with low affinity result in staining CXCR4 (red; rhodamine) as well as the nuclei (blue; cytox blue).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.44, ALogP 0.99, HBA 4, HBD 2, PSA 30.54, QED 0.62
Compound (SMILES): CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: LGWNZFGFJIENQB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GSIQYCKOUGIZQC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Nc1nc(O)nc(O)c1Cl
InChIKey: SPEJHKMQDKKCTG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 161.55, ALogP 0.12, HBA 5, HBD 3, PSA 92.26, QED 0.5
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1
InChIKey: CCCHXFXRXKOQKH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: AGATWFCSQRRDGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): N=C(N)SCC(=O)O
InChIKey: BWUNQEXPLIAUOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 134.16, ALogP -0.3, HBA 3, HBD 3, PSA 87.17, QED 0.36
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: OJEQEZWXYYTFQK-JRGWAENISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin by fluorescence plate reader analysis
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 289.35, ALogP -0.32, HBA 5, HBD 7, PSA 174.54, QED 0.17
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChIKey: XDXCCLNKCOVRHK-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Displacement of [3H]BK from Bradykinin B2 Receptor in guinea pig ileum by liquid scintillation counter
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CN(C)CC(O)COC(c1ccccc1)c1ccccc1
InChIKey: KUKQZFGQLWNHAT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.39, ALogP 2.72, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccccc2)C1
InChIKey: SGUNXEIHOGVXFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.41, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): N#CC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: JUDGQLZUYWJUAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman colorimetric method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 246.27, ALogP 1.31, HBA 5, HBD 0, PSA 54.72, QED 0.79
Compound (SMILES): NO
InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: PIZTUXYVFZXAFQ-LJQANCHMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: Inhibition of rat brain synaptosomes GAT1 assessed as inhibition of [3H]GABA uptake by liquid scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.43, ALogP 3.25, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
InChIKey: OMADIDFKVYFXIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 339.48, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: JXAKCYOWWFCUAR-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human recombinant full length N-terminal Alexa647-NHS labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 20 mins by microscale thermophoresis analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.53, ALogP 3.98, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: AHZHKZBDSLBFFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): Nc1ccc(C(O)Cn2ccnc2)cc1
InChIKey: FJBFZIWISRAEOF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5321.08 nM (pChEMBL 5.269999980926514)
Descriptors: MW 203.25, ALogP 1.2, HBA 4, HBD 2, PSA 64.07, QED 0.74
Compound (SMILES): CCNc1cccnc1N1CCN(Cc2cc(C)c(OC)c(C)c2)CC1
InChIKey: ZVJUASLGRLJEDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase using poly(rA)-oligo(dT) as template/primer
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.5, ALogP 3.46, HBA 5, HBD 1, PSA 40.63, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-LJQANCHMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in anesthetized dogs
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): Cc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WGMDMAZNZCEADV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 200.24, ALogP 1.65, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=c1c2ccccc2nc2n1CCCCC2
InChIKey: HTLIIBRHXAULMB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 214.27, ALogP 2.12, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCCCCCCCCN1CCCC(C(=O)N(CC)CC)C1
InChIKey: QHDWRYQSNODWBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin)
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.55, ALogP 4.71, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JHLHNYVMZCADTC-LOSJGSFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
InChIKey: VQANFEQCHHCOAG-QGZVFWFLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.53, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CN(C)c1ccc(SC#N)cc1
InChIKey: WCCIEZDFRJREQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.26, ALogP 2.33, HBA 3, HBD 0, PSA 27.03, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIKey: DEGMILQNXHRUSN-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.49, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): Brc1cccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)c1
InChIKey: WAUBOCWMTBAXMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.31, ALogP 3.04, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): NC1CC1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC
InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): CNCCCCOc1ccc(Cc2ccccc2)cc1
InChIKey: LGWNZFGFJIENQB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GSIQYCKOUGIZQC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): c1cncc(-c2nc(NCc3cccs3)c3ccccc3n2)c1
InChIKey: LOPGUWAPDVMPKH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1
InChIKey: CCCHXFXRXKOQKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21
InChIKey: AGATWFCSQRRDGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C/C(=N\NC(=N)N)c1cc(N)cc(/C(C)=N/NC(=N)N)c1
InChIKey: OJEQEZWXYYTFQK-JRGWAENISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Binding affinity to furin (unknown origin) assessed as inhibition constant
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 289.35, ALogP -0.32, HBA 5, HBD 7, PSA 174.54, QED 0.17
Compound (SMILES): CCN(CC)C(=O)C1CCCN(Cc2ccccc2)C1
InChIKey: SGUNXEIHOGVXFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.41, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NO
InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CCN(CC)CCOC(=O)C(CC)(c1ccccc1)c1ccccc1
InChIKey: OMADIDFKVYFXIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expressed in CHOK1 cells after 30 mins by scintillation counting analysis
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 339.48, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: JXAKCYOWWFCUAR-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human BADAN labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of Ca2+ by fluorescence based spectra analysis
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.53, ALogP 3.98, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1
InChIKey: AHZHKZBDSLBFFP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
InChIKey: QZWUQVSQIFFFKY-LJQANCHMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Beta2-receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: NSHMVLOWOAQFTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.42, ALogP 3.29, HBA 5, HBD 0, PSA 72.68, QED 0.41
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: JHLHNYVMZCADTC-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1
InChIKey: NKCSZKQZGVWLRM-WCWDXBQESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6649 nM (pChEMBL 5.177000045776367)
Descriptors: MW 329.36, ALogP 4.73, HBA 4, HBD 4, PSA 110.61, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
InChIKey: VQANFEQCHHCOAG-QGZVFWFLSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.53, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CN(C)c1ccc(SC#N)cc1
InChIKey: WCCIEZDFRJREQJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 178.26, ALogP 2.33, HBA 3, HBD 0, PSA 27.03, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIKey: DEGMILQNXHRUSN-OAQYLSRUSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in HEK293 cells after 25 mins by scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.49, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64