lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-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 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-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 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-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 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NO[C@@H](N)Cc1ccc(O)cc1
InChIKey: OROCCCUZUHBUGD-RTNMLALUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 609.73, ALogP 2.29, HBA 7, HBD 6, PSA 168.8, QED 0.08
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(Cc3ccc(F)cc3)cs2)cc1
InChIKey: CPGYVAKLGMDWEA-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 601.77, ALogP 6.13, HBA 6, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): C[C@@H]1CC(C)(C)O[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: FIAAWQZNRLETPZ-AIYSXCBHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.48, ALogP 5.05, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OC(C)c1ccccc1
InChIKey: OTDRFFRAOONOKL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 4.07, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: LEDPJHJPZLJOPR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.93, ALogP 3.87, HBA 7, HBD 1, PSA 88.77, QED 0.43
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(F)cccc2s1
InChIKey: NCMWTYKIDPAFQM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 237.26, ALogP 1.66, HBA 3, HBD 3, PSA 78.97, QED 0.52
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(I)cccc2s1
InChIKey: QPYXRHOYCAZPMH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.17, ALogP 2.13, HBA 3, HBD 3, PSA 78.97, QED 0.42
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: BGXHDIGHXCGJJR-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): C[C@H](NO[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFPOHQZULQBQCU-YIBJGCDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 1.07, HBA 7, HBD 6, PSA 168.8, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H](N)Cc1ccc(O)cc1
InChIKey: XCQOZNFJBFIBJT-CCDWMCETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.6, ALogP 0.68, HBA 7, HBD 6, PSA 168.8, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)O/N=C/[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NMRYLHDHZKSYSM-CDGOGTOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.68, ALogP 2.08, HBA 7, HBD 4, PSA 160.34, QED 0.18
Compound (SMILES): CCc1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIKey: XBRXFDQIRURWPX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 247.32, ALogP 1.88, HBA 2, HBD 2, PSA 81.47, QED 0.63
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1
InChIKey: UXWQXYLLWJRAGL-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.36, ALogP 3.33, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCCc1ccccc1
InChIKey: RGVIQYWXPHOSJU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 3.55, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-UVFQYZLESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): C/C=C/[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1/C=C/C
InChIKey: GBMRMFBARKDYCH-NWRURMIOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.5, ALogP 5.38, HBA 4, HBD 0, PSA 36.28, QED 0.64
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]21OC[C@H](c2ccccc2)O1
InChIKey: XNIUAXSBXHRMHT-DSNGMDLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.47, ALogP 5.24, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)cc1
InChIKey: XRLUEJZIYDKBOC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.39, ALogP 3.29, HBA 2, HBD 2, PSA 81.47, QED 0.56
Compound (SMILES): CCC[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CCC
InChIKey: HYLDHNYFFPNIFX-SDHSZQHLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.56, ALogP 6.22, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): CC(C)c1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIKey: UAICGMZZEBBJDW-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 261.35, ALogP 2.44, HBA 2, HBD 2, PSA 81.47, QED 0.64
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3cc(F)cc(F)c3)cccc2s1
InChIKey: GRZMASRHZFRMAQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 331.35, ALogP 3.47, HBA 3, HBD 3, PSA 78.97, QED 0.5
Compound (SMILES): CCCCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4ccccc4)cc3)cc2)n1
InChIKey: GQJNHLVQRZFRES-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 605.87, ALogP 7.3, HBA 6, HBD 3, PSA 91.32, QED 0.1
Compound (SMILES): CC(=O)NCCCCCc1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4ccccc4)cc3)cc2)n1
InChIKey: VQOAYUJCYISDCB-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.84, ALogP 5.25, HBA 7, HBD 4, PSA 120.42, QED 0.12
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(CCc3ccccc3)cs2)cc1
InChIKey: WESYVJWTVCWXOW-XIFFEERXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 597.81, ALogP 6.19, HBA 6, HBD 3, PSA 91.32, QED 0.13
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O
InChIKey: IJQVCFYGSGMSPC-RSXGOPAZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 3.84, HBA 6, HBD 3, PSA 116.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1/N=C/c1coc2ccccc2c1=O
InChIKey: AKQUBCFUPRIFED-HCGXMYGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.43, ALogP 1.86, HBA 7, HBD 2, PSA 162.89, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccn3)sc2-n2cncn2)c1
InChIKey: SVYGARKLCHDCRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptors transfected in CHO cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)C1C(O)C(=O)N1C(C(=O)NCC1N=Cc2cncnc21)c1ccccc1
InChIKey: VKBHSTWNSXNANJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against human immunodeficiency virus 1 protease
Measurement: Ki = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 556.58, ALogP 0.28, HBA 9, HBD 3, PSA 163.18, QED 0.24
Compound (SMILES): C[C@H]1CCO[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: UFBTXBXBMIBAIJ-SZFUDVHCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]21OC[C@H](c2ccccc2)O1
InChIKey: XNIUAXSBXHRMHT-DSITVLBTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.47, ALogP 5.24, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: VABTXWAPWIRUJW-DALQOBCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 571.68, ALogP 1.05, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IANRMQCFXJXRGR-LAJGZZDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 559.67, ALogP 1.56, HBA 7, HBD 5, PSA 160.01, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IANRMQCFXJXRGR-YVHASNINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 559.67, ALogP 1.56, HBA 7, HBD 5, PSA 160.01, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: NMGMJINNEBZSFL-BHVANESWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 633.84, ALogP 7.14, HBA 6, HBD 3, PSA 91.32, QED 0.12
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3cc4ccccc4o3)cs2)cc1
InChIKey: OEWDGPGUVMWJGG-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.77, ALogP 6.81, HBA 7, HBD 3, PSA 104.46, QED 0.13
Compound (SMILES): C[C@@H]1C[C@@H](C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: PGEMGHSTYZNZBZ-MCFFVMPBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 382.48, ALogP 5.05, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)oc2cc3c(cc2c1=O)OCCO3
InChIKey: MKSTXVQQJFWEIT-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.5, ALogP 2.31, HBA 7, HBD 2, PSA 123.94, QED 0.5
Compound (SMILES): NC(=O)Nc1sc(C#Cc2csc(CO)c2)cc1C(N)=O
InChIKey: FIGIHJSBZKTIFK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.38, ALogP 1.29, HBA 5, HBD 4, PSA 118.44, QED 0.64
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: HQGCUZWLQSVONB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.37, ALogP 4.65, HBA 6, HBD 1, PSA 64.98, QED 0.41
Compound (SMILES): CS(=O)(=O)O.Cc1ccccc1-c1cccc2sc(C(=O)N=C(N)N)cc12
InChIKey: OSMKXUZGMINHRQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.39, ALogP 3.29, HBA 2, HBD 2, PSA 81.47, QED 0.56
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE-2 from human Prostanoid EP2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: LBYPGUINQFECHD-DJKKODMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(N)cccc2s1
InChIKey: BYCDCDKCWSVJEC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 234.28, ALogP 1.11, HBA 4, HBD 4, PSA 104.99, QED 0.34
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIKey: MTOWXMFPENDPMK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.27, ALogP 2.54, HBA 3, HBD 3, PSA 78.97, QED 0.56
Compound (SMILES): CC1(C)COC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)OC1
InChIKey: ZEYZITCRKAIHRK-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 368.45, ALogP 4.52, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnn[nH]1
InChIKey: ZFDATWDBAKWOKP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against human leukotriene B4 receptor using competing agent [3H]-LTB4 as radioligand in pH 7.2 buffer, for 1 hr at 37 degree C
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.53, ALogP 5.46, HBA 5, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)n4)sc23)c(Cl)cc1Cl
InChIKey: BMWQPEVACLMQMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)sc23)c(Cl)cc1Cl
InChIKey: KRYWCAKCQBTPAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.43, ALogP 4.83, HBA 7, HBD 1, PSA 64.42, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)sc23)c(Cl)cc1Cl
InChIKey: IEUVTJFNMJRWTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.41, ALogP 6.35, HBA 7, HBD 1, PSA 74.07, QED 0.34
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: UDNIACWGTACNNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.48, ALogP 5.68, HBA 8, HBD 1, PSA 94.38, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)nc2)CC1
InChIKey: SLKOIIGXDPIYBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 509.47, ALogP 6.03, HBA 7, HBD 1, PSA 68.08, QED 0.35
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: GUSAPNPQBHFHSX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.84, ALogP 5.31, HBA 5, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: LKFMKDARNQZUTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCNCC5)c4)sc23)c(Cl)cc1Cl
InChIKey: DCXNWCZVTCHZKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.44, ALogP 5.89, HBA 8, HBD 2, PSA 86.35, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)o4)sc23)c(Cl)cc1Cl
InChIKey: NRANMEFBUPPCCB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.44, ALogP 5.89, HBA 8, HBD 2, PSA 86.35, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)n4)sc23)c(Cl)cc1Cl
InChIKey: CUYJWANCDXJKDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 545.52, ALogP 6.1, HBA 9, HBD 1, PSA 77.31, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIKey: OHESIFOGGOKMBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 396.49, ALogP 5.44, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIKey: JBCRRCQSLMCSLQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.41, ALogP 4.45, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1
InChIKey: PPOXITLESUUUPJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding activity against human MCH-R1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.28, ALogP 4.9, HBA 4, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: MQUPBMLJFDWPQB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.83, ALogP 4.79, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: UTDXGHMGCXLCKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.41, ALogP 4.45, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: YNGLJWLACMDBOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.41, ALogP 4.15, HBA 5, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(/C=C2/SC(N)=NC2=O)cc(C(C)(C)C)c1O
InChIKey: AKTXOQVMWSFEBQ-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against arachidonate 5-lipoxygenase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.47, ALogP 3.92, HBA 4, HBD 2, PSA 75.68, QED 0.76
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: BPTRMWHKPOMVMB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.42, ALogP 3.93, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1
InChIKey: VBCHCNYAJPREEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 4.14, HBA 4, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: FIQNADOCRLODMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.49, ALogP 5.44, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc23)cc1
InChIKey: UAARDIOGVFSTCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.28, ALogP 4.9, HBA 4, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: LNVAWVUSLGTRMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.28, ALogP 5.45, HBA 4, HBD 2, PSA 80.9, QED 0.47
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3cccc(Cl)c3)c3ccccc23)cc1
InChIKey: CCHILACMPSUXPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.83, ALogP 4.79, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(Nc2nnc(-c3cccc(C(N)=O)c3)c3ccccc23)cc1
InChIKey: ZZUVOOWCVQRMTI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.49, ALogP 5.44, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): NC(=O)c1cccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)c1
InChIKey: VGFSYPYIYIDKBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 440.84, ALogP 5.31, HBA 5, HBD 2, PSA 90.13, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(-c2nnc(Nc3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIKey: CZXUSMYRTQIVIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.52, ALogP 5.7, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1
InChIKey: YNQSAENKMHMMDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.86, ALogP 5.05, HBA 4, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1
InChIKey: BAQDBPNONPOWJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.47, ALogP 5.05, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1)N1CCOCC1
InChIKey: NCGMWEFRHDYXRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 510.93, ALogP 5.68, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c(C)c1
InChIKey: LOFLDMZRIDDPSL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.44, ALogP 4.76, HBA 4, HBD 2, PSA 80.9, QED 0.54