lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 0.5 uM after 72 hrs by CCK8 assay (Rvb = 201.31 +/- 25.89 nM)
Measurement: IC50 = 90.05 nM (pChEMBL 7.050000190734863)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 49100 nM (pChEMBL 4.309999942779541)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 1 uM after 72 hrs by CCK8 assay (Rvb = 201.31 +/- 25.89 nM)
Measurement: IC50 = 51.47 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(O)c3ccccc3n2)cc1
InChIKey: HETSSARHFAGODR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 2 uM after 72 hrs by CCK8 assay (Rvb = 201.31 +/- 25.89 nM)
Measurement: IC50 = 44.11 nM (pChEMBL 7.360000133514404)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 3 uM after 72 hrs by CCK8 assay (Rvb = 201.31 +/- 25.89 nM)
Measurement: IC50 = 42.41 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 0.5 uM after 72 hrs by MTT assay (Rvb = 73.62 +/- 7.20 uM)
Measurement: IC50 = 39470 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 73.62 +/- 7.20 uM)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 2 uM after 72 hrs by MTT assay (Rvb = 73.62 +/- 7.20 uM)
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 3 uM after 72 hrs by MTT assay (Rvb = 73.62 +/- 7.20 uM)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 0.5 uM after 72 hrs by MTT assay (Rvb = 10.14 +/- 2.820 uM)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 10.14 +/- 2.820 uM)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-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 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 2 uM after 72 hrs by MTT assay (Rvb = 10.14 +/- 2.820 uM)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 3 uM after 72 hrs by MTT assay (Rvb = 10.14 +/- 2.820 uM)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-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 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 0.5 uM after 72 hrs by MTT assay (Rvb = 1160.60 +/- 365.72 nM)
Measurement: IC50 = 441.96 nM (pChEMBL 6.360000133514404)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 17590.2 nM (pChEMBL 4.75)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 1160.60 +/- 365.72 nM)
Measurement: IC50 = 86.46 nM (pChEMBL 7.059999942779541)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 2 uM after 72 hrs by MTT assay (Rvb = 1160.60 +/- 365.72 nM)
Measurement: IC50 = 74.77 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChIKey: GVOUFPWUYJWQSK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.44, ALogP 5.3, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 3 uM after 72 hrs by MTT assay (Rvb = 1160.60 +/- 365.72 nM)
Measurement: IC50 = 69.86 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: WVAKABMNNSMCDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 215.23, ALogP -0.37, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 0.5 uM after 72 hrs by MTT assay (Rvb = 1319.20 +/- 356.14 nM)
Measurement: IC50 = 366.91 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 1319.20 +/- 356.14 nM)
Measurement: IC50 = 143.89 nM (pChEMBL 6.840000152587891)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 2 uM after 72 hrs by MTT assay (Rvb = 1319.20 +/- 356.14 nM)
Measurement: IC50 = 147.56 nM (pChEMBL 6.829999923706055)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by measuring topotecan IC50 at 3 uM after 72 hrs by MTT assay (Rvb = 1319.20 +/- 356.14 nM)
Measurement: IC50 = 130.38 nM (pChEMBL 6.880000114440918)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Modulation of ABCG2 (unknown origin) expressed in High Five insect cell vesicle membrane assessed as stimulation of ATPase activity after 20 mins by colorimetric assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 30390 nM (pChEMBL 4.519999980926514)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition constant
Measurement: Ki = 76870 nM (pChEMBL 4.110000133514404)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl phosphate after 30 mins
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to IDH1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to IDH1 R132C mutant (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to IDH1 R132H mutant (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) by enzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) by enzymatic assay
Measurement: IC50 = 5176 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) by enzymatic assay
Measurement: IC50 = 76870 nM (pChEMBL 4.110000133514404)
Descriptors: MW 338.4, ALogP 4.47, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N3CCCCC3CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: IWSQCIMNLVNBPU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.43, ALogP 1.71, HBA 5, HBD 3, PSA 129.07, QED 0.52
Compound (SMILES): O=C(CCN1CCN(c2ccc(CO)c(Cl)c2)CC1)c1ccc(Cl)cc1
InChIKey: GOPGPQLQPZCPCZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.31, ALogP 3.88, HBA 4, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCC3)CCC(C)(C)CC1
InChIKey: JZQRNYZBAVMSEE-REWPJTCUSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.62, ALogP 4.35, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)C1(CCCCC1)CCC3
InChIKey: AUKKJONMOORTGO-UGKGYDQZSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.56, ALogP 3.72, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCCP(=O)(O)O
InChIKey: BGMABACAHZGSLC-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.32, ALogP 2.12, HBA 3, HBD 4, PSA 106.86, QED 0.54
Compound (SMILES): Clc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1Cl
InChIKey: SGINPEIXESHECF-MSOLQXFVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.26, ALogP 5.22, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZVDOUQERSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: FHHVMVKHXJMNJE-OAHLLOKOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.3, ALogP 2.07, HBA 3, HBD 4, PSA 106.86, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: JRHJDXQVQASQDO-QFIPXVFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.44, ALogP 3.31, HBA 3, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1c2c2ccc(O)cc2n1C1OC(CO)C(O)C(O)C1O
InChIKey: URWNZLQOQBNPOF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I-DNA complex in trapping assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1c2c2cc(O)ccc2n1C1OC(CO)C(O)C(O)C1O
InChIKey: OMHMYBMPDZHYMM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit human DNA topoisomerase I (Topo I)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): O=C(O)CC[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: JPVMUUFYHNMFHF-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.35, ALogP 2.85, HBA 3, HBD 4, PSA 106.86, QED 0.51
Compound (SMILES): COc1ccc(C2CCC(OC/C=C/c3cccnc3)O2)cc1OC
InChIKey: CSFAXQWSXQRRAJ-GQCTYLIASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.41, ALogP 4.01, HBA 5, HBD 0, PSA 49.81, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: MTZGOMUZAAZNCZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 528.66, ALogP 3.04, HBA 5, HBD 4, PSA 133.31, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: XGPBCSMJXRCFSG-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against human immunodeficiency virus type 1(HIV-1) protease at pH 6.2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.66, ALogP 6.33, HBA 6, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): CC(O)c1cccc(/C(C#N)=C(\N)Sc2ccccc2N)c1
InChIKey: JMLAZZUEKJNGGR-SAPNQHFASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory potency against mitogen activated protein kinase kinase 1
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 311.41, ALogP 3.27, HBA 5, HBD 3, PSA 96.06, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: RRUNLAIBQVECGY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease 1 (MMP-1).
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 504.36, ALogP 3.34, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC(=O)CCC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VNYJXPNVZRWZAF-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 447.5, ALogP 0.07, HBA 10, HBD 5, PSA 177.51, QED 0.39
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(=O)(=O)C(F)(F)F)ccc3[nH]2)CC1
InChIKey: PUPVAMYNUHQSGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 510.54, ALogP 3.61, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): O=C(CCCCN1C2CCCC1c1c([nH]c3ccccc13)C2)c1ccccc1
InChIKey: YRSRTQZYVZWNKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 372.51, ALogP 5.67, HBA 2, HBD 1, PSA 36.1, QED 0.45
Compound (SMILES): O=C(O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: MDSWVNDLEJZUHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.77, ALogP 2.62, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Cc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1
InChIKey: CRRKUZBZMCUHGR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 305.36, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(OCc4ccccc4)cc3[nH]2)CC1
InChIKey: XBONUMIBPKOTKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 469.59, ALogP 4.92, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)[nH]c2c1
InChIKey: KNZJWJRPUPRXNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.49, ALogP 3.35, HBA 5, HBD 2, PSA 73.49, QED 0.7
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc2)c1
InChIKey: WPGWRMRTZRSQDZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 519.6, ALogP 2.57, HBA 8, HBD 2, PSA 160.37, QED 0.13
Compound (SMILES): OCc1ccc(N2CCN(CC[C@H](O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIKey: FGFRLXWGWWTFDG-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.33, ALogP 3.73, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccccc1
InChIKey: FOTLRAPJUJGUCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 376.48, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(F)cc3[nH]2)CC1
InChIKey: KOPAYFJVMRIEBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.45, ALogP 3.48, HBA 4, HBD 2, PSA 64.26, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: LEJTXQOVOPDGHS-YOEHRIQHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 370.4, ALogP 2.11, HBA 4, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): COc1ccc(C2CCN(C(=O)NCc3ccccc3)C2)cc1OC1CCCC1
InChIKey: GFTKAPJCTHRDHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.52, ALogP 4.72, HBA 3, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): COc1ccc2c3c1OC1C4NC(C(=O)OCC(C)C)=C(C)C4CC4C(C2)N(C)CCC341
InChIKey: LCIWAGQFSNMYED-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Opioid receptor delta 1 agonist activity was determined
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 438.57, ALogP 3.04, HBA 6, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)SC(CCC(N)=O)O2
InChIKey: HWNJQKUXXXVRSI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 267.35, ALogP 2.39, HBA 4, HBD 2, PSA 72.55, QED 0.88
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)SC(c1ccccc1)O2
InChIKey: QROPDCLKJIEQMI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibition of the formation and release of 5-lipoxygenase in isolated guinea pig ileum
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 272.37, ALogP 4.5, HBA 3, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): O[C@@H]1[C@H]2O[C@H]2[C@H](O)C[C@H]1O
InChIKey: CLIOOMJAWYWKCV-RWOPYEJCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Inhibitory activity against Glucosylceramidase in mouse liver
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 146.14, ALogP -1.76, HBA 4, HBD 3, PSA 73.22, QED 0.35
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OTQUGDYVSBJTMY-UGTJMOTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.54, ALogP 1.36, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: IBOXOGVHBFUSFH-PMACEKPBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for its inhibitory activity against cathepsin B
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 412.49, ALogP 3.14, HBA 4, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC(C)CO)c1
InChIKey: WERWDDKHJRXHAF-RNGUFSMASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 520.58, ALogP 4.38, HBA 8, HBD 3, PSA 119.37, QED 0.38
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
InChIKey: OHVUAYIEDTWESZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.46, ALogP 3.05, HBA 5, HBD 3, PSA 84.49, QED 0.65
Compound (SMILES): COc1ccccc1CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WTQFKFWJPRXJSN-XNTDXEJSSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.35, ALogP 2.8, HBA 6, HBD 2, PSA 99.78, QED 0.36
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1
InChIKey: DQRZUOURYRLPFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 535.62, ALogP 0.54, HBA 10, HBD 2, PSA 194.51, QED 0.13
Compound (SMILES): COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: HLMOWVJEQDTZRJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 409.46, ALogP 1.75, HBA 7, HBD 2, PSA 135.46, QED 0.2