lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: BZEOPCATSFOUGA-NCIQRGHISA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1861.15
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GNOKPPBYNVBVAK-UNAWLWNYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1918.2
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZNRVSPZJPHWGPJ-YIRXGZCTSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1880.19
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: OUYGZUBALGKPPD-PPISHHLESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1937.25
Compound (SMILES): C=C(C)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)c1nnn(-c2ccc(OC)cc2)n1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: JGYFUCWCVSJYBD-VSVLFDTBSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1971.69
Compound (SMILES): COc1ccc(N2N=C(C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O)CC2C(N)=O)cc1
InChIKey: WGRYFAPXRJOIIN-BNTDFRGASA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1954.27
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: WIDBSOYGHSETBD-DTOIXECGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1605.82
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: OLXCWWYOMPHPKD-SLGGZZICSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1577.81
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: QAXJIYGVPJNQKL-BUWQGHJSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1569.78
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: XZWISHROARMELS-QVNMLGMESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1543.75
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GRFZNWPXNWLSQU-SEYRRILQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1635.84
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: DUNRBPPAHJWCFO-SLGGZZICSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1578.79
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IWIUNJXEPOJENS-DTOIXECGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human GST-tagged MDMX expressed in Escherichia coli harboring integrated p53-Hmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1605.82
Compound (SMILES): Cc1nc2cc(Cl)ccc2c(Nc2ccc(N3CCN(C)C(C)C3)cc2)c1C
InChIKey: QRWKSCTWTCHDII-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]rauwolscine from human ADRA2B expressed in S115 cells
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.95, ALogP 5.39, HBA 4, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCS(=O)(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UKDXYXGHWOJKOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.93, ALogP 2.69, HBA 8, HBD 2, PSA 123.93, QED 0.37
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)NO)ccc2c1
InChIKey: BKUUEWCEULMOMM-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.4, ALogP 1.8, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)OCCS(=O)(=O)NO
InChIKey: FXQIXRVFNHUTEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 0.08, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCCS(=O)(=O)NO)cc1
InChIKey: NHAFPIODNRDSPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.42, ALogP 1.84, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): CONS(=O)(=O)CCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: BRKXUMURIRIUAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.45, ALogP 2.01, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): CCS(=O)(=O)NO
InChIKey: NZZOAMPXUAJBIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 125.15, ALogP -0.69, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: NUAVLYAMYMIYMQ-XLUOEVAHSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1845.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1
InChIKey: AVENPJLXPORGIV-AACLAAPASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2289.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: ODHSAUHYPXHJGT-LQLMSOFXSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 2119.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(N)=O
InChIKey: OCWAVXDKOXTVMR-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Binding affinity to human PlGF-1
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2218.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: VKYWZTDFDFCHTC-NKQUKQHVSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2147.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N1)C(C)C)C(N)=O
InChIKey: KFRAILQAYIUFRR-QDZUDLLISA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2180.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: OISLYJSSXYHMTJ-DRRMWKONSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2220.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: OKHRWBPYYYVUBA-HAIUKVESSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2204.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: XNFNMVVCSJDPPE-ZHJAKEBVSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2216.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: JSBZLKVVOWSYQJ-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2218.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: IUCNCYUXAKBOKU-JUJOXFDRSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2131.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: WTIWNWJCVLLHKW-FGGKEPPBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 2203.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O
InChIKey: SUBJMVNLEMBSGJ-DEHOOOJBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2218.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: PSHTWLDWKUGJNS-YOQNWUPSSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Mus musculus
UniProt: P49764
Assay: Inhibition of mouse PlGF-VEGFR-1 interaction by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2264.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: LBBUBAQMBVLGGF-SZPIYGEDSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2521.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: FMOHPVGQHJFFCM-SOHUEORBSA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2606.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(C)=O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)=O)C(=O)NC(C)(C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC1=O
InChIKey: XZZZULWTZVXHQA-LEJPJESASA-N
Target: Placenta growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P49763
Assay: Inhibition of human PlGF-1-VEGFR-1 interaction by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 2530.92
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BHRXNCNPQWWEGY-ZNUKHNLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 652.8, ALogP 2.92, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: BHRXNCNPQWWEGY-NZLLLSFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 652.8, ALogP 2.92, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O
InChIKey: OLLQFPUUZAQSOA-BPXJKDTOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 680.85, ALogP 3.54, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O
InChIKey: OLLQFPUUZAQSOA-KZPVWNDVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 680.85, ALogP 3.54, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JVEYTUJAZDWBGO-DHEUWDBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 656.76, ALogP 2.5, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JVEYTUJAZDWBGO-AXRINUCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 143.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 656.76, ALogP 2.5, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)cc(C)c1O
InChIKey: KHUWTVYBCSURGW-ZKVYGNLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 684.81, ALogP 3.11, HBA 6, HBD 7, PSA 192.43, QED 0.11
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QUHPFWVYCKCMPQ-OOPVPMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 613.76, ALogP 2.44, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QUHPFWVYCKCMPQ-HHOYWZPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 613.76, ALogP 2.44, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O
InChIKey: QAAOETKKVXBFDC-KJOJLLNVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 641.81, ALogP 3.06, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(N)=O)[C@H](C)c2ccccc2)cc(C)c1O
InChIKey: QAAOETKKVXBFDC-GLWCKJDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 641.81, ALogP 3.06, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CKJLFFBHZULOJJ-WRNGYDLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 617.72, ALogP 2.02, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CKJLFFBHZULOJJ-XCDWMYGSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 617.72, ALogP 2.02, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccc(F)cc2)C(N)=O)cc(C)c1O
InChIKey: BWVKPKQASKYLOF-IPTZJXHTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane homogenate by liquid scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 645.78, ALogP 2.63, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C=CCOC(=O)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)[C@@H](C)CC)C(N)=O
InChIKey: SBGNADOLHLWOHH-CEQHRARPSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels by in vitro physiological response assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 862.04, ALogP 0.01, HBA 11, HBD 11, PSA 331.06, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1csc(N)n1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OWFXUHQZBUORSA-LUVDPRQJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels by in vitro physiological response assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 695.89, ALogP -0.72, HBA 10, HBD 10, PSA 289.4, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N)nc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FZHMCIGNLYTREM-OPTWNZHXSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human 16HBE14o cells assessed as increase in intracellular calcium levels by in vitro physiological response assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 689.86, ALogP -0.78, HBA 9, HBD 10, PSA 289.4, QED 0.04
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2ccccc21
InChIKey: DPBKQCNDJVBAFO-SFHVURJKSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.47, ALogP 3.15, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2ccc(Cl)cc21
InChIKey: ZSQPVKASPQTVCH-SFHVURJKSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2cc(Cl)ccc21
InChIKey: PDHGOJURGSCOKT-SFHVURJKSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)Nc2c(Cl)cccc21
InChIKey: QROGSSAEIYTJLH-KRWDZBQOSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.92, ALogP 3.8, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC=C1C(=O)N(C)c2ccccc21
InChIKey: HYPZLFRKPAWRAY-SFHVURJKSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.5, ALogP 3.17, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)CNC=C1C(=O)Nc2ccccc21
InChIKey: LDMFCUQZUGFOPL-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.36, ALogP 1.73, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC=C1C(=O)Nc2ccccc21
InChIKey: LCLKRHYKYHKVMC-QFIPXVFZSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.52, ALogP 3.73, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1ccccc1)NC=C1C(=O)Nc2ccc(Cl)cc21
InChIKey: FVPCCVAQCXDXFI-NRFANRHFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.93, ALogP 4, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC=C1C(=O)Nc2c(Cl)cccc21
InChIKey: DEIFIWLEBXYLNC-NRFANRHFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum falcipain 3 incubated with compound for 10 mins before addition of 25 uM Z-Leu-Arg-AMC substrate by fluorescence spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.96, ALogP 4.39, HBA 3, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChIKey: JEECQCWWSTZDCK-IQZGDKDPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 556.66, ALogP 1.32, HBA 10, HBD 6, PSA 176.66, QED 0.28
Compound (SMILES): CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]
InChIKey: BQENDLAVTKRQMS-SBBGFIFASA-L
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: MTKNDAQYHASLID-QXYWQCSFSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 448.51, ALogP 1.53, HBA 7, HBD 5, PSA 136.68, QED 0.47
Compound (SMILES): CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: RDHQFKQIGNGIED-MRVPVSSYSA-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 203.24, ALogP -1.24, HBA 4, HBD 0, PSA 66.43, QED 0.41
Compound (SMILES): O=C(O)CSCC(=O)NC1CCSC1=O
InChIKey: QGFORSXNKQLDNO-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 249.31, ALogP -0.05, HBA 5, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
InChIKey: YPIQVCUJEKAZCP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.39, ALogP 3.05, HBA 6, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
InChIKey: RLWRMIYXDPXIEX-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 272.14, ALogP 2.56, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
InChIKey: ALLWOAVDORUJLA-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 370.79, ALogP 2.61, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 392.88, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: QFWPJPIVLCBXFJ-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 309.35, ALogP 1.3, HBA 6, HBD 1, PSA 90.41, QED 0.78
Compound (SMILES): CNC(C)CCC=C(C)C
InChIKey: XVQUOJBERHHONY-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChIKey: IYJMSDVSVHDVGT-PEQKVOOWSA-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 794.98, ALogP 2.87, HBA 14, HBD 5, PSA 192.06, QED 0.18
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(I)cc3)c2=O)cc1
InChIKey: YFFAFVZJTYECTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.65, ALogP 4.29, HBA 5, HBD 0, PSA 53.35, QED 0.55
Compound (SMILES): Oc1ccc(O)c2c1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: HGWPFZAIXJHLBN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  15700 nM (pChEMBL 4.803999900817871)
Descriptors: MW 380.87, ALogP 4.86, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)/C(C#N)=C\c2ccc(-c3ccc(SC(F)F)cc3)o2)n(-c2ccccc2)n1
InChIKey: BUGBPHJTKKXXNZ-JXAWBTAJSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 476.51, ALogP 6.3, HBA 6, HBD 1, PSA 83.85, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCCC2
InChIKey: DMFJVESKRGCNOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.61, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GAUHIPWCDXOLCZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  6323 nM (pChEMBL 5.198999881744385)
Descriptors: MW 267.26, ALogP 2.33, HBA 5, HBD 0, PSA 90.42, QED 0.63
Compound (SMILES): CC1(c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2)CC1
InChIKey: GXUPXAQVIAICTO-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4235.33 nM (pChEMBL 5.369999885559082)
Descriptors: MW 329.78, ALogP 4.34, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCO)cc1
InChIKey: MXCOCLUFTRMODY-HNENSFHCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.42, ALogP 3.45, HBA 5, HBD 1, PSA 46.75, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIKey: LBPAIWBEZUXCIA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.36, ALogP 3.28, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(C)C)C2
InChIKey: CZIACNCULOWAAI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.5, ALogP 4.71, HBA 5, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Nc1cc(NC(=O)c2ccc3ccccc3c2O)ccc1Cl
InChIKey: GMXMXRSRKSVPNW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.76, ALogP 4.03, HBA 3, HBD 3, PSA 75.35, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)c1
InChIKey: CIILEJHKOUMREY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.82, ALogP 3.86, HBA 7, HBD 0, PSA 79.65, QED 0.58
Compound (SMILES): FC(F)(F)Oc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: HMNODTPIKMCVAK-ZSOIEALJSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.73, ALogP 3.99, HBA 5, HBD 0, PSA 34.48, QED 0.79
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(Cl)c1
InChIKey: BFXLBNPIMRUZFI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)CC1
InChIKey: FIXJAWHYMVGECD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.48, ALogP 4.48, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCOc1ccccc1C=NNC(=O)CCCCC(=O)NN=Cc1ccccc1OCC
InChIKey: ZOUDWCBUSQVXGE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.53, ALogP 3.64, HBA 6, HBD 2, PSA 101.38, QED 0.28