lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant His-tagged JMJD2A expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-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 membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-CHWSQXEVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant R482L of Cell division cycle 25B was determined
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Test concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Platelet-derived growth factor receptor beta (PDGF RTK).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-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 membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 5 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant His-tagged JMJD2C expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by formaldehyde dehydrogenase-coupled assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: PMUJUSJUVIXDQC-LCYFTJDESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.35, ALogP 3.3, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant R492L of Cell division cycle 25B was determined
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
InChIKey: BYBYHCOEAFHGJL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 750.22 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.59, ALogP 4.19, HBA 5, HBD 2, PSA 75.52, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1cc(F)ccc1O
InChIKey: OQHZTWFYOJLOMH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The compound was evaluated for its binding affinity against mutant N131A scytalone dehydratase
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 197.21, ALogP 1.67, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35969
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on murine VEGF receptor (FLK-1 RTK).
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity of compound against VEGF induced cell proliferation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH after 15 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CCCCCCCCCCC(=O)C(F)(F)F
InChIKey: YXTBWTOMSMZIMA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 238.29, ALogP 4.65, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant His-tagged RET expressed in Sf9 insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human recombinant PHD2 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant Y528F of Cell division cycle 25B was determined
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Epidermal growth factor receptor (EGF RTK).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1a receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: XOGPDSATLSAZEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.23, ALogP 2.04, HBA 3, HBD 1, PSA 60.16, QED 0.59
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant M531A of Cell division cycle 25B was determined
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Her-2 receptor tyrosine kinase (HER-2 RTK)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity of compound against PDGF induced cell proliferation
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [Se-Se]-AVP from human V1A receptor expressed in CHO cells after 4 hrs by RP-LC-ICPMS analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant M532A of Cell division cycle 25B was determined
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Concentration required to achieve 50% inhibition of tyrosine phosphorylation on human Insulin-like growth factor I receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX from human TRPV1 expressed in CHO cells incubated for 60 mins by radioligand competition assay based scintillation counting method
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against ligand-dependent EGF cell proliferation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate assessed as reduction in 16:0 LPC formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against mutant R544L of Cell division cycle 25B was determined
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as increase in 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting method
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1K autophosphorylation activity assessed as [32P] incorporation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: EC50 = 4775.24 nM (pChEMBL 5.320000171661377)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PAPE as substrate assessed as assessed as reduction in free AA formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
InChIKey: FTFBZINSKZOBTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): CC(C)=CCc1cccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12
InChIKey: PULUMVXLEZQBGO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory concentration of compound against truncated mutant of Cell division cycle 25B was determined
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 323.35, ALogP 3.54, HBA 4, HBD 3, PSA 90.39, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of cAKT
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P16092
Assay: Inhibition of acidic FGF-stimulated FGFR1 tyrosine autophosphorylation in mouse NIH/3T3 cells by immunoblotting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PAPS as substrate assessed as reduction in 16:0 LPC formation after 30 mins in presence of equal molar mixture of PAPA/PAPC/PAPE/PAPG/PAPS/PLPC by HPLC-MS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-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 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O
InChIKey: JNDVEAXZWJIOKB-JYRVWZFOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 620.51, ALogP 3.3, HBA 7, HBD 2, PSA 139.47, QED 0.41
Compound (SMILES): C=CC(N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCCCCSCC(=O)C(F)(F)F
InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PLPC as substrate assessed as reduction in 16:0 LPC formation after 30 mins by HPLC-MS analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 256.33, ALogP 4.21, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-PTNGSMBKSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1
InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as inhibition of 3-methylthymidine conversion to thymidine after 1 hr by liquid chromatographic analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.89, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): Clc1ccc2nsnc2c1NC1=NCCN1
InChIKey: XFYDIVBRZNQMJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.72, ALogP 1.72, HBA 6, HBD 2, PSA 62.2, QED 0.81
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-FLIBITNWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in PC3 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O
InChIKey: YKPUWZUDDOIDPM-VURMDHGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.42, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.54