lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2nc1C
InChIKey: HXMRTOSZJVHGPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.56, ALogP 2.88, HBA 6, HBD 3, PSA 83.28, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIKey: DNGZBWVQLFNTRT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 527.52, ALogP 5.59, HBA 5, HBD 2, PSA 102.9, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: PBGUTRFSSRMELI-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 measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 415.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.74, ALogP 3.87, HBA 7, HBD 4, PSA 151.99, QED 0.43
Compound (SMILES): CN(CCCCCCNC(=O)c1cc(O)c(C(=O)NCCCCCCN(C)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: OXGZLSPENSAVKQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation after 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 602.82, ALogP 5.94, HBA 6, HBD 4, PSA 105.14, QED 0.09
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UVJRLKOOCWTBPV-AKIFATBCSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 646.69, ALogP 3.02, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: UGKYSTLSSKLXJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 573.47, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCCN12
InChIKey: ZRBHOXHGCHVHRQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: CFLOHSRSKUHJDE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.54, ALogP 4.67, HBA 5, HBD 3, PSA 96.35, QED 0.39
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: JEESDCKVMQTTMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged STK16 kinase domain (13 to 305 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: QGNDVASWIHEXCL-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His6-tagged ENL YEATS domain (unknown origin) expressed in Escherichia coli BL21 DE3 and biotinylated H3K27ac peptide interaction using biotin-labeled peptide PRKQLATKAARK(Ac)SAPATGGVKKPH as substrate pretreated for 15 mins followed by substrate addition for 30 mins by AlphaScreen assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: QZUWXMXRQHXTOB-QZTJIDSGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.51, ALogP 2.7, HBA 6, HBD 2, PSA 90.46, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
InChIKey: PUZNQYGJYZGRFA-BYAIKGAQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human cIAP1-BIR3 (258 to 363 residues) expressed in Escherichia coli incubated for 2 hrs without 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 660.66, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: UTPGMPYBGVLNFC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 480.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 837.86, ALogP 8.44, HBA 13, HBD 0, PSA 154.35, QED 0.06
Compound (SMILES): CCCc1cc(=O)n2ncc(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZFIAWOSBJOFQQD-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 69867 nM (pChEMBL 4.159999847412109)
Descriptors: MW 287.75, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2cccc(C)c2)C1C1CCCCC1
InChIKey: MEKUTHVEROQRGI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.4, ALogP 3.69, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Cc1cc(Cl)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: UZUKCLSKNGVHBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)s1
InChIKey: XEGCTMBFPUZGGV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccccc2)n1
InChIKey: WVUNXAMHZFCUJQ-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 measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 681.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.48, ALogP 1.97, HBA 8, HBD 4, PSA 155.23, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: MOOTZKDQBFJRFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.43, ALogP 1.45, HBA 7, HBD 4, PSA 158.02, QED 0.53
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: KFBDQIOTPLUBLR-DCEDVJGZSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: ALKXNIXXISSQFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as inhibition of 5-HT induced inositol phosphate production incubated for 24 hrs followed by 5-HT addition by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
InChIKey: KBYIQQODUSXDFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of binding to PTGER2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.22, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: DCSFLKGBUGEIHI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 678.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 772.9, ALogP 9.12, HBA 10, HBD 0, PSA 112.83, QED 0.08
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccsc2c1
InChIKey: DZWYNQBCTMNHRG-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full-length recombinant human His-tagged ADRBK1 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IIDYGTPVIWYOGU-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 425.88, ALogP 3.81, HBA 7, HBD 2, PSA 112.92, QED 0.59
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12
InChIKey: BSBXLVLZEWGUGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIKey: NJMLZLFEPYDIKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.75, ALogP 6.22, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: SAMDJXWUHVVBRP-GFMRDNFCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.47, ALogP 2.7, HBA 5, HBD 2, PSA 104.86, QED 0.64
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)sc1C(N)=O
InChIKey: HPZXWEUZOCTISB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@H](C(=O)O)C4)cc3)sc2c1
InChIKey: OUAZWUKQRHZQNC-CABCVRRESA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of recombinant human TREK1 F149A mutant expressed in HEK293T cells assessed as increase in K+ current amplitude by whole cell voltage clamp electrophysiological analysis
Measurement: EC50 = 22430 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.47, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(C)C
InChIKey: ITUSFZMNBKWORA-SSUZURRFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 649.24, ALogP 1.22, HBA 6, HBD 8, PSA 221.39, QED 0.07
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N2CCN(c3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)CC1
InChIKey: XVAUOTRTFUKQKG-HDICACEKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 541.61, ALogP 2.15, HBA 10, HBD 1, PSA 118.53, QED 0.52
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2s1
InChIKey: CPBDGQAKAQLVTP-XQLHXREKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC(F)(F)F)c2)o1
InChIKey: GXJKGPBZBSOYHW-MRXNPFEDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.46, ALogP 3.69, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2cc(C(F)(F)F)ccc2F)C3)n(C)c1=O
InChIKey: VGFYGXMBCULLLV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 425.39, ALogP 1.65, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): S=C1Sc2c(Cl)cccc2C2=NCCCN12
InChIKey: PINZXEWOUXSNTN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: SVNRMCMIMMJNDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.64, ALogP 7.63, HBA 5, HBD 0, PSA 51.91, QED 0.13
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1
InChIKey: CMJJZRAAQMUAFH-INIZCTEOSA-N
Target: Muscle, skeletal receptor tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O15146
Assay: Binding affinity to wild type human partial length MUSK (553 to 869 residues) expressed in bacterial expression system preincubated for 1 hr measured after 30 mins by qPCR method
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 492.51, ALogP 5.37, HBA 6, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(O)nc(O)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: VVUSAETXQZRPDY-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 691.4, ALogP -2.51, HBA 21, HBD 8, PSA 344.09, QED 0.1
Compound (SMILES): CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: RPKWQRUGASWUBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 457.98, ALogP 4.93, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): C#CCNC1CCc2ccc(OCCCN3CCCCC3)cc21
InChIKey: QDPNAOYQKZKQFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate by discontinuous fluorimetric analysis
Measurement: IC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.46, ALogP 3.15, HBA 3, HBD 1, PSA 24.5, QED 0.62
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: VFOKXQSPITZZJM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human RAF1 using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 548.95, ALogP 7.53, HBA 5, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): Nc1nc2[nH]c(CCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FTSMBZFBGMYYIT-AWEZNQCLSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of [3H]MTX uptake at human PCFT expressed in Chinese hamster R2/PCFT4 cells at pH 5.5 measured after 5 mins by Dixon plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 538.44, ALogP 1.02, HBA 7, HBD 6, PSA 211.57, QED 0.22
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(N)=O
InChIKey: GFEAXKZXFORDDU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JJHMASGARAAWFO-GOXAKLKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 897.04, ALogP 2.12, HBA 9, HBD 9, PSA 282.22, QED 0.04
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3)CC2)c(N)n1
InChIKey: IPZOXRSTVKZPHN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: TBD: TBD
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.34, ALogP 0.97, HBA 6, HBD 2, PSA 84.3, QED 0.85
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C(C)C)C4)cc3)sc2n1
InChIKey: FYAFLRHZPIENEX-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.61, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cn1ccc2cc[nH]c2c1=O
InChIKey: ZLKWLYKVKAVOMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated JQ1 analog from recombinant His-tagged BRD9 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 148.16, ALogP 0.87, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc(O)c2CC=C(C)C)cc1
InChIKey: CWMRILMPPGUTTE-XNTDXEJSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7691.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.51, ALogP 6.29, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): Nc1ccc2[nH]c(=O)cc(C(=O)Nc3nnc(-c4ccncc4)s3)c2c1
InChIKey: NOGDEGZOXNCKCC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of recombinant APOBEC3A (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.39, ALogP 2.28, HBA 7, HBD 3, PSA 126.65, QED 0.48
Compound (SMILES): COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
InChIKey: UYUHRKLITDJEHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) assessed as enzyme remaining activity by scanMAX kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 567.69, ALogP 5.98, HBA 8, HBD 2, PSA 95.09, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3C)C(C)C2)cc1Cl
InChIKey: OFDMCTREFVQJJO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1-mediated T cell activation in human Jurkat cells assessed in decrease in PMA/ionomycin-induced IL2 production
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.88, ALogP 4.3, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CCOC(=O)N1CC2(CC(=CC#Cc3cccc(C)n3)C2)C1
InChIKey: YNPRRNZDLRQOKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 2.92, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: MIVWTBCJCNWAEJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000746a TMEM97
Measurement: Ki = 8371.44 nM (pChEMBL 5.079999923706055)
Descriptors: MW 904.37, ALogP 8.88, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JUOCWTQSYVBWKV-XFRAEFFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 1061.2
Compound (SMILES): CCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-DXKOXGKDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IL-1beta secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1CC[C@@H](C1)C2
InChIKey: MGGWCEORURZIFG-GXSJLCMTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length His-Tev-tagged LCK (unknown origin) expressed in baculovirus expression system using Tamra-p34cdc2-derived peptide as substrate after 1 hr by IMAP based fluorescent polarization assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.42, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl
InChIKey: UNSHMXUHOHBLIQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Cellular mechanistic assay – BCAA measurement (U-87-MG cells)
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 446.81, ALogP 5.45, HBA 4, HBD 1, PSA 64.09, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1OC(C)=O
InChIKey: MJMQPFPRJQOZQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.32, ALogP 3.31, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): CCOC(=O)N1CC/C(=C\C#Cc2cccc(C)n2)C1
InChIKey: NDVDBJIRXMBDOD-VGOFMYFVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 270.33, ALogP 2.53, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): OC(CC1c2c(Cl)cccc2-c2cncn21)C1CCCCC1
InChIKey: DQZNLVQWAVTPGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.83, ALogP 4.44, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1
InChIKey: XQQZNYFJATXWON-UHFFFAOYSA-N
Target: Spindlin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUX0
Assay: Inhibition of recombinant human N-terminal His6-tagged SPIN3 (27 to 258 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.46, ALogP 2.4, HBA 5, HBD 2, PSA 73.74, QED 0.72
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)Cc1ccc(-c2ccccc2)o1
InChIKey: JTENRKUQAXBDKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.43, ALogP 5.1, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1
InChIKey: ABJDGWXKAMVWGP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length HDAC6 (unknown origin) using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 439.52, ALogP 2.37, HBA 9, HBD 3, PSA 131.42, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(=O)[nH]cnc21
InChIKey: KHPSNOLQNDOWJF-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 659.4, ALogP -1.92, HBA 19, HBD 6, PSA 303.63, QED 0.13
Compound (SMILES): Nc1nc2c(O)cc(C(=O)NCc3ccccc3)cc2s1
InChIKey: PQDIWICGAHOKHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 2.51, HBA 5, HBD 3, PSA 88.24, QED 0.69
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(C)(C)C)cc1
InChIKey: DNGZBWVQLFNTRT-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 CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.52, ALogP 5.59, HBA 5, HBD 2, PSA 102.9, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: BTIIUKSFWMYFNV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed in baculovirus expression system using biotin-labelled Ttds-YISPLKSPYKISEG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 25 mins presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 510.52, ALogP 4.06, HBA 7, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Br)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: UGKYSTLSSKLXJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Mus musculus
UniProt: Q60614
Assay: Displacement of [3H]PSB-603 from recombinant mouse A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 573.47, ALogP 2.76, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCCN12
InChIKey: ZRBHOXHGCHVHRQ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC5 expressed in baculovirus infected Sf9 cells using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: JEESDCKVMQTTMP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
InChIKey: QGNDVASWIHEXCL-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CCC(c1ccccc1)N(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: ORTXFBYCNLCMDW-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 4046 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.98, ALogP 5.18, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)NC(Cc1cc(C)c(C(F)(F)F)cc1F)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21
InChIKey: PUZNQYGJYZGRFA-BYAIKGAQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of N-terminal His-tagged human XIAP-BIR3 (253 to 347 residues) expressed in Escherichia coli BL21-Gold(DE3) pLysS incubated for 2 hrs after 6 hrs pre-incubation with enzyme by biotinylated AVPI peptide based DELFIA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 660.66, ALogP 3.18, HBA 7, HBD 3, PSA 133.91, QED 0.26
Compound (SMILES): CCCc1cc(=O)n2ncc(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: ZFIAWOSBJOFQQD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.75, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: ALKXNIXXISSQFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHOK1 cells assessed as inhibition of 5-HT induced inositol phosphate production incubated for 24 hrs followed by 5-HT addition by HTRF assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
InChIKey: KBYIQQODUSXDFL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 408.22, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full-length recombinant human His-tagged AKT1-alpha expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IIDYGTPVIWYOGU-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 M Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.88, ALogP 3.81, HBA 7, HBD 2, PSA 112.92, QED 0.59
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12
InChIKey: BSBXLVLZEWGUGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIKey: NJMLZLFEPYDIKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of spin-labelled adenine nucleotide interaction with human P-gp expressed in Escherichia coli BL21 (DE3) assessed as apparent dissociation constant by ESR analysis (Rvb = 36.5 +/- 3.6 uM)
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 542.75, ALogP 6.22, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: SAMDJXWUHVVBRP-GFMRDNFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.47, ALogP 2.7, HBA 5, HBD 2, PSA 104.86, QED 0.64