lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N4CCCCS4(=O)=O)cn23)CC1
InChIKey: MUISQLCXFNMDOQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 536.49, ALogP 3.9, HBA 6, HBD 0, PSA 78.23, QED 0.51
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4COCC3C4)nc(N3C4COCC3C4)n2)cn1
InChIKey: JHXHDERKRXRTTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.42, ALogP 1.41, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIKey: YASXIBKHWUEKGC-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 309.35, ALogP 0.06, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): COc1cccc2c1C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: GXHWXOVAFMKAQV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3csc(C(F)(F)F)n3)n2)C1
InChIKey: PFVOIDGYPOBGID-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.36, ALogP 4.43, HBA 7, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)[C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ULONWJNFAHJILQ-QTBYCLKRSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of low frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 2639.19
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2)CC1
InChIKey: UNJREHFGBXASQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 531.66, ALogP 4.42, HBA 8, HBD 4, PSA 122.72, QED 0.15
Compound (SMILES): CN1CCN(CCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1
InChIKey: ZRJOTPWGJSMAJI-LVZFUZTISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 392.5, ALogP 3.36, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIKey: IVOFHPAJLLZMRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.77, ALogP 4.14, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(-c4cc(C)n[nH]4)s3)cc2)cc1
InChIKey: IPXSXTDOLLJXDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to TEV cleavage site-fused-His-tagged BRD4(BD1) (unknown origin) by isothermal-titration calorimetry
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 601.71, ALogP 3.86, HBA 9, HBD 3, PSA 147.53, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NC5CCCCC5)ncc34)cc2)CC1
InChIKey: OWENAMOFXYZEJA-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 502.71, ALogP 5.07, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): Cn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1
InChIKey: OJSLNTSFMXRUEG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.41, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: RLDGBZWAIDMLAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.71, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DRXNXOKZAZEGFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 4.38, HBA 6, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): COc1cc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: LPAILSHOHFNZBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.48, ALogP 3.2, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): O=C(O)C1CCCN(C/C=C/CC(c2ccccc2)c2ccccc2)C1
InChIKey: VCTODHAXVTUVJZ-BQYQJAHWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.47, ALogP 4.56, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: MFQHEQUEWDAVMV-VWDYGGEKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 968.02, ALogP 7.4, HBA 15, HBD 3, PSA 208.95, QED 0.07
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCOCC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: XOGJBAWBFBEDJT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 4.53, HBA 7, HBD 2, PSA 84.85, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)c(OC)c3)ncc2Cl)c1
InChIKey: ZDPYLDVRGJKDOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 6.77 nM (pChEMBL 8.170000076293945)
Descriptors: MW 539.04, ALogP 4.85, HBA 9, HBD 3, PSA 109.87, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(C(=O)n3nc(C)cc3C)o2)cc1
InChIKey: RDAMYHSDWCFGNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.33, ALogP 3.46, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1cccc2c(Nc3cc(C)[nH]n3)nc(-c3ccccc3)nc12
InChIKey: AKXYAVRNJXIEON-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.38, ALogP 4.08, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): C#Cc1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIKey: ABRGPVVIVBNDCQ-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 433.51, ALogP 1.66, HBA 7, HBD 1, PSA 93.25, QED 0.62
Compound (SMILES): Nc1ccc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: IWMNPLRLJRDNCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.5, ALogP 3.41, HBA 5, HBD 2, PSA 88.57, QED 0.61
Compound (SMILES): COc1ccc([Se]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: SRFGQMGPNUZNDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.31
Compound (SMILES): CCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: PNWIPCZSMBTBRL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 278.26, ALogP 1.99, HBA 6, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(F)c1
InChIKey: SNKXSFZTIXJVAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 258.32, ALogP 4.37, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CC(C)(C)C3)n1
InChIKey: MOQLTEFWRJQFEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK2/cyclin E expressed in Sf9 insect cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.59, ALogP 4.29, HBA 7, HBD 2, PSA 115.79, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccccc3Cl)cc2O)c1
InChIKey: AAHAWHWZDBQHHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CCN1CCN(CCCNC(=O)COc2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: KYXGSMDRHQWMAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.55, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): Cc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: FUQDWDBCRIPWDB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.36, ALogP 4.66, HBA 4, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: ZFMNHYBSLMSNJE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.42, ALogP 3.34, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): CCN(CC)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: XRPNJYIZSUSEQR-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 54790 nM (pChEMBL 4.260000228881836)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: HJBVYMPSVYMEAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 635.85, ALogP 4.22, HBA 10, HBD 2, PSA 115.42, QED 0.21
Compound (SMILES): CC[C@@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-NXEZZACHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: VXVHTNVRAZABMB-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 604.84, ALogP 5.71, HBA 5, HBD 0, PSA 68.2, QED 0.11
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(F)c1
InChIKey: VESNHHASMCDWDO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: HZYLVYNCWLAIGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 451.57, ALogP 4.02, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(/C=N/NC(=O)c4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1
InChIKey: BVPOYMRJRPTEGB-MTDXEUNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 9385.9 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.62, ALogP 3.04, HBA 6, HBD 2, PSA 108.1, QED 0.41
Compound (SMILES): CNc1nccc(-c2c[nH]c(=O)c(N)c2)n1
InChIKey: KHPWXBBPXQOMHZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 217.23, ALogP 0.46, HBA 5, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)c(F)c(Cl)c1
InChIKey: URRRSVKQFMIKEJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): CC1(C)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: PTJNFOHRMGJLPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 15150 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.56, ALogP 2.08, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: DUVUROKKHZRURZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.4, ALogP 1.45, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1O
InChIKey: IRJDHVRCNAUAOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 4.45, HBA 3, HBD 3, PSA 69.14, QED 0.48
Compound (SMILES): O=C(Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1)OCc1ccccc1
InChIKey: UEVKNKACTCQGHF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.82, ALogP 6.11, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Br)cc1
InChIKey: CXUOJHLJMWTHMJ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 473.39, ALogP 4.38, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: YSRQBNMNVCSEPA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 522.46, ALogP 3.51, HBA 6, HBD 0, PSA 78.23, QED 0.52
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(F)c2)c2nc(-c3ccco3)nn12
InChIKey: NWWKYDWORDCFBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.34, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OC)cc2)[C@H]1NC(C)=O
InChIKey: YSTUYVQJSWGHSL-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Duck/Ukraine/1/1963 H3N8)
UniProt: Q07599
Assay: Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 131.63 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): C=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIKey: AAZLLXXSMCDQCH-NRFANRHFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed as suppression of BCR-induced CD69 expression on B cells pretreated for 1 hr followed by blood stimulation measured after overnight incubation by flow cytometry
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.6, ALogP 2.79, HBA 6, HBD 2, PSA 94.8, QED 0.56
Compound (SMILES): O=c1cc(Sc2ccccc2-c2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: GAMDIPUOGIPEIC-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide DNA primer and 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.35, ALogP 3.61, HBA 5, HBD 2, PSA 75.09, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2Cl)c1
InChIKey: QFLAGELTZRUHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 368.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: BNRSVCMAPACQAD-OSOMLRRUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based assay
Measurement: IC50 = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2265.69
Compound (SMILES): CCCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: ZBSFYGWLNZFOAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.46, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): c1ccc(-c2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIKey: WIQHXHNUMWQTDT-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 160.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 299.42, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Cc1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: YSUZPMOYIQCPNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 342.39, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CCO4)c12
InChIKey: UEDWZOQXFUIRAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 991 nM (pChEMBL 6)
Descriptors: MW 335.37, ALogP 2.49, HBA 6, HBD 1, PSA 87.06, QED 0.74
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)oc12
InChIKey: GKAZAFJMMNXDEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 208.26, ALogP 4.41, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIKey: QOZXIEPBWMXQKW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.56, ALogP 5.66, HBA 6, HBD 2, PSA 75.09, QED 0.53
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CC2
InChIKey: IVYZKJYSZOVZGL-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.43, ALogP 2.57, HBA 5, HBD 1, PSA 88.91, QED 0.76
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: XBXPGZRFJLFNEC-IHPFPOKCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1 using Ac-PAL-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 706.84, ALogP 2.78, HBA 8, HBD 7, PSA 197.9, QED 0.08
Compound (SMILES): CCCCCN1CCc2cc(OC)c(OC)cc2C1
InChIKey: CVKFQOMRMUQNAA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 263.38, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3cccc(Cl)c3)ccc(O)c2[nH]1
InChIKey: XTKAONDSNFRIOD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.83, ALogP 2.75, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: ZOSFZMGNELVYMW-QIJUGHKUSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) by mobility shift assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 358.48, ALogP 4.45, HBA 3, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: HSTSQSFBCSOFQG-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 6.36, HBA 5, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: FLHKIKAYFDTIDG-UWSKWSKGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 421.57, ALogP 3.22, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(CO)c2)n1)C1CC1
InChIKey: DXDMRKXHWQBBBA-CHWSQXEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 3.45, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: DFFBTJCCAWNPCR-GQCTYLIASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.5, ALogP 4.19, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CC4(CCC4)C3)cc2)cc1
InChIKey: SLDVOINBPKMOPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.62, ALogP 3.95, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN(C)C(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPLLYKWENRPINI-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as inhibition of 26RFa-induced Ca2+ mobilization preincubated for 15 mins followed by agonist addition measured after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.05, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): CCCC(N)(CCC)C12CC3CC(CC(C3)C1)C2
InChIKey: ROLWKHJQBQPKEG-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by isothermal calorimetric titration
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 249.44, ALogP 4.5, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1
InChIKey: LBBZLRSTZZXWIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 180 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]c4I)ccn3)c2)c1Cl
InChIKey: KJZSHAPRNVEXAD-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.13, ALogP 4.69, HBA 5, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNCCCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N3CCN(CCOCCO)CC3)cc2)C1
InChIKey: PIMFJSGXDRFBAT-UCBZISERSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1886.85
Compound (SMILES): Nc1oc2c(-c3cccnc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KTMSEJGAPQPXSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.77, ALogP 5.01, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: VNLFBTVNBSRLST-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1397.76
Compound (SMILES): Cc1nonc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: CFBCGCYRBZXWGE-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.44, ALogP 0.27, HBA 9, HBD 1, PSA 129.09, QED 0.64
Compound (SMILES): Fc1ccc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1
InChIKey: GBMCYUDJVSXCST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(OCc3ccc(F)cc3)c2)c1
InChIKey: JHDVDMCSBXSGFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 437.4, ALogP 4.4, HBA 6, HBD 1, PSA 86.47, QED 0.44
Compound (SMILES): Nc1sc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QSOVYPREZAQTDV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 293.75, ALogP 4.41, HBA 4, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
InChIKey: ZMWUDKRLIKGGBO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.54, ALogP 5.87, HBA 5, HBD 0, PSA 60.07, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)C
InChIKey: UPZJHXGCIPMHFD-JFZIVLOISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@H](C(N)=O)CC4)c23)CC1
InChIKey: APLFXDJBXZUPOM-LDKKBFSKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 384.53, ALogP 3, HBA 5, HBD 3, PSA 99.93, QED 0.74
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C(=O)c1cccnc1
InChIKey: BZLHYEAMMIAEAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 3.83, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC/C=C/C(=O)O
InChIKey: LKOVPWSSZFDYPG-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Dixon plot analysis
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3cnc(C4CC4)nc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: XMKLRDAMHIXNLW-SNRMKQJTSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.56, ALogP 4.84, HBA 7, HBD 2, PSA 88.75, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PLXQZCKNWRLVJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5HT2C receptor expressed in HEKT cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.51, ALogP 4.52, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)oc2ccc(O)cc12
InChIKey: XPRBCJVNLJLJDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.74, ALogP 4.64, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cc(C#N)ccc32)n1
InChIKey: WHRQZJFBFNFXTN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.53, ALogP 1.53, HBA 10, HBD 1, PSA 140.02, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n12
InChIKey: BNABGSLDLNJPBV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 5.46, HBA 4, HBD 0, PSA 29.77, QED 0.44