lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 from human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of trinitrophenol-induced response
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to human recombinant TNSK1 expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Doxorubicin transepithelial transport (basal to apical) (Doxorubicin: 0.8 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1214.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse MN9D cells measured by NBRE-based luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx by FLIPR
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of CDc42
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cn1c2cc([N+](=O)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: AKETZYLTCMETAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 358.35, ALogP 3.05, HBA 7, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: GKYHNFMHUDRFJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 17902.5 nM (pChEMBL 4.75)
Descriptors: MW 370.41, ALogP 3.1, HBA 6, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: VHZPNPZGXXDCOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.38, ALogP 2.63, HBA 6, HBD 1, PSA 60.05, QED 0.62
Compound (SMILES): Cn1c2cc(B(O)O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QFALPJSEBRWNQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 6352 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.18
Compound (SMILES): CC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VQFDKGMHSLXKBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.39, ALogP 3.34, HBA 6, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: JSCKNKLLUFQKEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
InChIKey: BFNPREZASZQRTJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.41, ALogP 4, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIKey: DGGKOQYFPRMYAH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A after 30 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
InChIKey: WOHBHEXSHHPQIV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.45, ALogP 3.99, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: OTACRQCAOBRLAZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.47, ALogP 3.72, HBA 9, HBD 2, PSA 90.42, QED 0.63
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: LNGVCHKMQJKHDR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.49, ALogP 4.11, HBA 9, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIKey: HHJUAYDYHNIVCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCn1c2cc(C)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: LIQGMPLXWHVXOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 4007.9 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(-c3ccccc3)c(=O)c1n2C
InChIKey: OBTZYCWWWBJYKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(CNC(C)=O)cc3)n2)s1
InChIKey: VEJCMMPVTMQFME-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.49, ALogP 3.72, HBA 7, HBD 3, PSA 91.83, QED 0.58
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: WIFHQQKDNLBDGL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.48, ALogP 3.8, HBA 7, HBD 1, PSA 63.17, QED 0.76
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KLIUCXHHFFVGMK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 382.49, ALogP 3.53, HBA 8, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1
InChIKey: KBXAGBWPAVTLBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.52, ALogP 3.92, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIKey: ZBYYPNTVDDUJTC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 409.52, ALogP 2.9, HBA 8, HBD 2, PSA 100.27, QED 0.68
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: QLNAEPZXTGNWCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.55, ALogP 3.36, HBA 8, HBD 2, PSA 86.28, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C)nc4C)n3)cc2)CC1
InChIKey: WMIWANZLOJYLPU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.53, ALogP 3.63, HBA 7, HBD 1, PSA 74.25, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)s1
InChIKey: ZINARMLOUXQARO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B after 60 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.59, ALogP 3.04, HBA 8, HBD 1, PSA 91.32, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCCCC1)Nc1ccc(-c2ccc(F)cc2)nc1
InChIKey: LMGUUVWYFJIKCD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.47, ALogP 4.28, HBA 3, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(Cl)cc3)c(=O)c1n2C
InChIKey: ILHYLKIQDKOBBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 200.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.84, ALogP 3.96, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1
InChIKey: UQLJAVZNLAIOKI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 225.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.42, ALogP 3.61, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3F)c(=O)c1n2C
InChIKey: ZBXCVGUUAANFDY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c(C)c1
InChIKey: OLAPRRPHWILKIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at Gal4-fused mouse PPARdelta
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.01, QED 0.46
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(OCCCN2C[C@H]3CCCN[C@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-JPYJTQIMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Displacement of [3H]histamine from mouse recombinant histamine H4 receptor
Measurement: EC50 = 1197 nM (pChEMBL 5.920000076293945)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human prostanoid EP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 504 nM (pChEMBL 6.297999858856201)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 785 nM (pChEMBL 6.105000019073486)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human prostanoid EP2 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2
InChIKey: ZOAPOBCTGXOMRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2
InChIKey: OQFIYWHZRVZQML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 2289 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.39, ALogP 2.69, HBA 5, HBD 1, PSA 96.02, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: LDWBOMUFSWMQIR-VQNDASPWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 589.12, ALogP 5.84, HBA 5, HBD 2, PSA 107.94, QED 0.18
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C12CC2
InChIKey: KRXBKHKDFUKPLA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 9277 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.39, ALogP 3.6, HBA 4, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1
InChIKey: DAZCBQNFGSWSQG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tie2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.62, ALogP 4.6, HBA 8, HBD 2, PSA 101.02, QED 0.4
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 at 3 uM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 at 3 uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 from human liver microsome by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of hypertonic solution of 400 mOsm-induced response
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 by isothermal titration calorimetry
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) (Vinblastine: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1214.65
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse MN9D cells measured by Gal4-based luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of nifedipine-induced intracellular calcium influx
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of Prkcl2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Intrinsic activity at mouse histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat nAChR alpha7 expressed in GH4C1 cells by fluorescent calcium assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant human PDE11A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: JSCKNKLLUFQKEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
InChIKey: BFNPREZASZQRTJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A after 30 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.41, ALogP 4, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
InChIKey: WOHBHEXSHHPQIV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A after 30 mins
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.45, ALogP 3.99, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: OTACRQCAOBRLAZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A after 30 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.47, ALogP 3.72, HBA 9, HBD 2, PSA 90.42, QED 0.63