lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C[C@@H]2CN(C(=O)N2O[C@@H](F)C(=O)O)[C@@H]1C(=O)NCCNS(N)(=O)=O
InChIKey: ABPLMHATNQPHNC-HRDYMLBCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibition of Beta-Lactamase Enzymes: A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nitrocefin (SynGene, Bangalore, India) was used at 100 μM. Enzyme activity was monitored by the 490 nm absorbance increase upon nitrocefin hydrolysis. Assays were performed in clear polystyrene 384-well plates (Greiner Bio-One, Monroe, N.C.). Absorbance was measured for 1 hour at 30-s intervals using a Spectramax absorbance plate reader (Molecular Devices, Sunnyvale, Calif.). Measurement of beta-lactamase inhibition by INHIBITOR employed serial 3-fold dilutions of the inhibitor in assay buffer, ranging from 100 μM to 62.7 pM. A background absorbance progress curve for a control lacking enzyme and inhibitor was subtracted from each progress curve.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.37, ALogP -2.36, HBA 6, HBD 4, PSA 171.37, QED 0.26
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)C(C)CC2(C)C
InChIKey: NONHWESJQFIAJQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.61, ALogP 5.45, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C)C(=O)NCC(=O)O2
InChIKey: KBZNWUYWTVLQMZ-OIFMFDPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): COc1cccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)c1
InChIKey: KXASSMVTZKGURM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.31, ALogP 2.45, HBA 5, HBD 0, PSA 65.49, QED 0.79
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIKey: IYEQBMSYFRCOTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.42, ALogP 4.19, HBA 6, HBD 2, PSA 106.1, QED 0.46
Compound (SMILES): CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O
InChIKey: DFZMJDOPWZIKHC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.64, ALogP 5.84, HBA 5, HBD 4, PSA 114.53, QED 0.2
Compound (SMILES): Cc1cc2nc(N[C@@H]3CCOC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: MMWROZOZDDKSMH-MRXNPFEDSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.48, ALogP 3.86, HBA 7, HBD 1, PSA 72.4, QED 0.64
Compound (SMILES): CC1(C)CC(Nc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)C(C)(C)N1
InChIKey: JDFXHPUSEWMMLE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 411.49, ALogP 3.3, HBA 7, HBD 4, PSA 111.64, QED 0.52
Compound (SMILES): CCOCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: WJLRTDVQPXBODJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 513.55, ALogP 5.4, HBA 8, HBD 0, PSA 94.34, QED 0.18
Compound (SMILES): C=CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
InChIKey: ZMWSJERABWKZDG-MPGAHLTBSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 482.58, ALogP 4.92, HBA 3, HBD 4, PSA 103.09, QED 0.21
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)cc23)CC1
InChIKey: XATNVPHIMYUYMR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.65, ALogP 4.69, HBA 7, HBD 3, PSA 118.72, QED 0.31
Compound (SMILES): COCCCOC[C@H]1/C(F)=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CCN21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: FXRUFOWQUXHPOK-ASABTHJVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 704.3, ALogP 5.65, HBA 8, HBD 1, PSA 97.41, QED 0.39
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: OAATXFVQEMAHDA-SFHVURJKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 408.41, ALogP 3.81, HBA 5, HBD 0, PSA 59.73, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2C
InChIKey: SBRJLPKKZHHGCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.92, ALogP 5.13, HBA 6, HBD 1, PSA 72.86, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cccc(C2=CCCC2)n1
InChIKey: AEVOGTRECSERJK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.79, ALogP 3.07, HBA 6, HBD 1, PSA 82.51, QED 0.75
Compound (SMILES): COc1c(C(Nc2ccccn2)c2ccccc2F)oc(CO)cc1=O
InChIKey: DLQDUSJYXJYAGO-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.35, ALogP 2.88, HBA 6, HBD 2, PSA 84.59, QED 0.71
Compound (SMILES): O=S1(=O)CCc2c(-c3ccccc3)nn(-c3ccccc3Cl)c2O1
InChIKey: MNGDYFQEYGSSRJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.82, ALogP 3.46, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(Br)cc3c2Cl)cc1Cl
InChIKey: MJYSGBOYXWSQKH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.11, ALogP 5.96, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): C[C@H](CN1CCC[C@@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: DBWSFWPXCPNWRZ-NEPJUHHUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.39, ALogP 3.36, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2
InChIKey: OOWMYUXZLGOTTK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 365.44, ALogP 2.72, HBA 8, HBD 1, PSA 83.21, QED 0.76
Compound (SMILES): C[C@@H]1CC2N(C)CC3c4cccc(=O)n4CC2(O)C31
InChIKey: IOHRCEONZVRYRI-ZFYNIWDKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by Cheng-Prusoff equation analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 260.34, ALogP 0.65, HBA 4, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2C1=O
InChIKey: SJQGLRPDBHCHCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 2.91, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: WRELYDZPSUBGJA-RIYZIHGNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 312.41, ALogP 5.73, HBA 1, HBD 0, PSA 17.07, QED 0.42
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CO)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ADZXLCOSBLJYQO-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 617.71, ALogP 0.83, HBA 6, HBD 8, PSA 207.27, QED 0.07
Compound (SMILES): COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2CNCCO2)cc1
InChIKey: WFWOXOUEEDYSLF-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.47, ALogP 2.56, HBA 9, HBD 3, PSA 117.01, QED 0.53
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)cc(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: VSFLQJNTCXTXDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET(unknown origin) using FAM labelled peptide substrate preincubated for 10 mins followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 639.68, ALogP 5.38, HBA 10, HBD 1, PSA 117.04, QED 0.19
Compound (SMILES): C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#C[C@@H]3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1
InChIKey: PULUMLQUYYSBOR-KEIZBESESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 460.53, ALogP 3.03, HBA 7, HBD 2, PSA 104.62, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(N3CCN(C)CC3)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: QQLSTVJVMUNUOL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.61, ALogP 3.35, HBA 9, HBD 2, PSA 109.28, QED 0.25
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4cccc(Cl)c4)cc32)c(C)c1NC(=O)CCl
InChIKey: MXEBZFRTRFQQRP-LQFJMUIISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.44, ALogP 5.32, HBA 3, HBD 4, PSA 103.09, QED 0.25
Compound (SMILES): O=C(O)c1ccccc1/C=N/n1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIKey: XSMSUIIFLHOLQH-OEAKJJBVSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.46, ALogP 4.86, HBA 5, HBD 2, PSA 83.27, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1-c1cnc2[nH]nc(C(=O)c3cccc(NS(C)(=O)=O)c3F)c2c1
InChIKey: MAPNRUFOUKOFTR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 3.81, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CCC(=O)NC1CCCN(c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)C1
InChIKey: YZGUWTZDFCOXAZ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.53, ALogP 3.44, HBA 7, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(N)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: ILKRYSYMBZSZDW-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 533.62, ALogP 2.45, HBA 11, HBD 2, PSA 171.53, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: DGYWHJGJQUGSBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.49, ALogP 5.96, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)N(C)C1CCCCC1
InChIKey: SAWPNDHVSOMRMY-KXTWHKPSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 429.56, ALogP 3.68, HBA 5, HBD 1, PSA 82.97, QED 0.68
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: CWXBESRGEPLREF-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.76, ALogP 5.93, HBA 9, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CCNc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: POUGEGOFOISCIY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 518.38, ALogP 7.01, HBA 4, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): COc1ccc(C(O)(c2ccc(C(F)(F)F)cc2)c2ccccn2)cc1
InChIKey: ATAIQCHMXFWMDZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human HepG2 cells co-transfected with pSELECT-zeo-Lucia and CYP1A1 assessed as induction of receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 52030 nM (pChEMBL 4.28000020980835)
Descriptors: MW 359.35, ALogP 4.39, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): CCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)C(C)CCC2
InChIKey: VKQXVXSNVUAIDO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 370.5, ALogP 3.81, HBA 6, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)N(C)C)cc1OC
InChIKey: BMFFIVWDQCPCRL-UDWIEESQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.39, ALogP 2.53, HBA 6, HBD 1, PSA 89.46, QED 0.62
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: OSZKYDDIASBEKJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.55, ALogP 5.11, HBA 6, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): COP(=O)(Cc1ccc(Nc2ncc3scc(-c4cccc(S(C)(=O)=O)c4)c3n2)cc1)OC
InChIKey: HLCWPFXUYSEQSK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 140.1 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.54, ALogP 5.49, HBA 9, HBD 1, PSA 107.48, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-CABCVRRESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): O=C(CN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: ZOPDHBMTDUNEER-HEHNFIMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChe by Ellman's method
Measurement: IC50 = 596.15 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.61, ALogP 4.56, HBA 6, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): COc1ccc(N(C(=O)C(F)Cl)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIKey: FUETXMTUQMSGMM-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 495.4, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IWLWPDKTPQNOLB-WGEVGIIOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 2862.46
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(C#N)cc5)cc4)C3=O)cc2)CC1
InChIKey: HACZQYUWEAIJNO-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate pretreated for 10 mins followed measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 554.67, ALogP 5.61, HBA 8, HBD 0, PSA 86.11, QED 0.25
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: PXARZLPPSXIVDE-UFTMZEDQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.78, ALogP 3.19, HBA 8, HBD 4, PSA 159.15, QED 0.22
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(OC)cc2)c1
InChIKey: JDEQDFXAERQEKA-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.3, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccccc2F)n1
InChIKey: XQRBWOYXLQYFLS-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 316.32, ALogP 2.51, HBA 6, HBD 0, PSA 82.49, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
InChIKey: XLUPXFVZMAQDMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 20 mins by HTRF assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 576.7, ALogP 5.06, HBA 10, HBD 2, PSA 100.44, QED 0.18
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CCC(C(=O)O)C2)c2ccccc12
InChIKey: WQJBEJKMQQFXPI-XPUGBJAQSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 423.6, ALogP 6.04, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1C(=O)NC[C@@H](O)C(F)(F)F
InChIKey: RGMBPFIUBYVLME-GFCCVEGCSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 473.35, ALogP 2.05, HBA 7, HBD 3, PSA 131.61, QED 0.55
Compound (SMILES): CCC(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: OEHZXWKNBGJHOZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 569.56, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.32
Compound (SMILES): CCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: UJBQYYTUWOLPJN-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 569.76, ALogP 6.87, HBA 6, HBD 3, PSA 99.77, QED 0.11
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)s1
InChIKey: VTQVJOQTJIYQIX-LFYBBSHMSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 299.69, ALogP 2.67, HBA 6, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): CC(C)[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1C#N
InChIKey: JASPDFDQPKZLNP-BDAKNGLRSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 297.32, ALogP 1.15, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): O=c1cc(OCCCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: HIJJUVYESOLYLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6233 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.5, ALogP 3.82, HBA 9, HBD 0, PSA 100.86, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc(F)cc5)c4c3)cc2)CC1
InChIKey: SUPZVZQEPMOPLN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.5, ALogP 4.78, HBA 3, HBD 1, PSA 35.16, QED 0.54
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HXQLWAJIAZUOPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2234 nM (pChEMBL 5.650000095367432)
Descriptors: MW 506.55, ALogP 4.81, HBA 9, HBD 1, PSA 117.4, QED 0.36
Compound (SMILES): CCO[C@@H]1CCCC[C@@H]1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: VQLWIRLELDNISR-OXJNMPFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 380.49, ALogP 4.2, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: VUZGGQLEFRAGSK-RVKOZSAISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 864.02, ALogP 6.74, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NO)[nH]c2c1=O
InChIKey: JETVWIPZDARZAN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 502.57, ALogP 4.51, HBA 6, HBD 4, PSA 125.45, QED 0.14
Compound (SMILES): CC(C)n1c(=O)c(-c2ccc(NS(=O)(=O)Cc3ccc(C#N)cc3)c(F)c2)nc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc21
InChIKey: MDSOQZGJTZIQCG-SFTDATJTSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 594.65, ALogP 3.5, HBA 10, HBD 3, PSA 154.69, QED 0.28
Compound (SMILES): CC(C)(NC(=O)c1cnc(-n2cc(C(=O)O)cn2)nc1O)c1ccccc1
InChIKey: BYHYQAIXYZMSSB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 367.37, ALogP 1.73, HBA 7, HBD 3, PSA 130.23, QED 0.63
Compound (SMILES): O=[N+]([O-])CC(c1ccoc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: AMJKUIYPGKAXMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 4.84, HBA 3, HBD 1, PSA 72.07, QED 0.42
Compound (SMILES): COc1cc(OCc2ccccc2)cc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: KCUIRQKQPJUNEG-KIWNAKGSSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 794.95, ALogP 1.8, HBA 10, HBD 4, PSA 193.94, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)c(C)c1
InChIKey: SNEOQNDRTVGPGR-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): CCn1cc(/C(=N/Nc2nc(-c3ccc(Cl)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21
InChIKey: VYFXYEXGPFEZBV-WGSLGHPRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 669.2, ALogP 7.56, HBA 10, HBD 1, PSA 85.37, QED 0.14
Compound (SMILES): N#Cc1cccc(/C=C(\Cl)[N+](=O)[O-])c1
InChIKey: ILJRMCLOERBJRW-WEVVVXLNSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 208.6, ALogP 2.37, HBA 3, HBD 0, PSA 66.93, QED 0.43
Compound (SMILES): CC(C)(O)CN(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PYQRNCANJYCFSS-ROUUACIJSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 447.38, ALogP 2.82, HBA 5, HBD 3, PSA 103.86, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-n3c(C(F)(F)F)nc4cc(C(=O)O)ccc43)c(OCCOCCNc3ccc([N+](=O)[O-])c4nonc34)cc21
InChIKey: ZWEXGZHJFSODDB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escherichia coli BL21(DE3) incubated for 2 hrs by fluorescence assay
Measurement: Kd = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 682.66, ALogP 7.04, HBA 11, HBD 2, PSA 167.67, QED 0.08
Compound (SMILES): C[C@@H](O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: XFWSWDNJVYYRPV-ZMSDIMECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 585.56, ALogP 4.26, HBA 8, HBD 3, PSA 138.74, QED 0.3
Compound (SMILES): CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCOCC6=O)ccc54)ncn3)CC2)n1
InChIKey: BCJVZEMRYAVJAO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.58, ALogP 3.09, HBA 10, HBD 0, PSA 109.95, QED 0.5
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCC1CCC1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: AYPOJOKKTVZASI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.43, ALogP 4.44, HBA 4, HBD 3, PSA 96.11, QED 0.52
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc(C(=O)O)c4nc(C)[nH]c4c3)cc2)c1
InChIKey: FCTIFTJVCAIDRY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-dihydroorotic acid as substrate preincubated for 30 mins followed by substrate addition measured every 10 mins in presence of decylubiquinone by DCIP dye based coupled enzyme assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 342.4, ALogP 5.21, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(=O)Nc1ccccc1
InChIKey: JOYCYPALQYQJRZ-HDXYBINASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 625.73, ALogP 4.25, HBA 6, HBD 5, PSA 158.49, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CCCC1
InChIKey: GNTWTJDFEZEVNN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 548.62, ALogP 7.67, HBA 7, HBD 2, PSA 107.74, QED 0.23
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2O)CC1
InChIKey: QUSGAABBCKJAIX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 343.81, ALogP 3.78, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Clc1ccc(C2Nc3ccc4ccccc4c3C3OCCCC23)c(Cl)c1
InChIKey: ANIULRKNUZXZJH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells transfected with ARR2 PB-eGFP assessed as inhibition of DHT-induced transcriptional activity measured after 3 days by fluorescence assay
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 384.31, ALogP 6.78, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(O)cc13)C(=O)N2
InChIKey: JNYJJXLTWZLGQH-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.46, ALogP 2.63, HBA 5, HBD 2, PSA 91.64, QED 0.66
Compound (SMILES): Cc1c(O)c(=O)ccn1CCCCCCNc1ccnc(NCc2ccccc2)n1
InChIKey: YYJCCCMASLJFRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE assessed as inhibition constant using acetylthiocholine as substrate measured for 0.5 to 1.5 mins by Ellman's method
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.52, ALogP 3.94, HBA 7, HBD 3, PSA 92.07, QED 0.42
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIKey: DRWJDIBYCCYPCG-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 256.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 513.64, ALogP 4.2, HBA 5, HBD 3, PSA 99.35, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)N(S(C)(=O)=O)CCC2)S(=O)(=O)CCCC
InChIKey: VNHXDQSEXMNOLS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-stimulated human THP-1 cells assessed as reduction in IL-1beta release pre-treated for 24 hrs followed by stimulation with LPS for 3 hrs and ATP for 1 hr by ELISA analysis
Measurement: IC50 = 14780 nM (pChEMBL 4.829999923706055)
Descriptors: MW 466.65, ALogP 2.46, HBA 6, HBD 0, PSA 108.9, QED 0.52
Compound (SMILES): CCNC(=O)COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: MVROGIGCRIMADC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.36, ALogP 3.22, HBA 7, HBD 2, PSA 119.76, QED 0.49
Compound (SMILES): O=C(c1ccc(C2CCCCC2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: SGMUJCYTJUOWAM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.51, ALogP 5.18, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: DWUMMUJYPVSURV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.53, ALogP 4.29, HBA 7, HBD 1, PSA 99.16, QED 0.44
Compound (SMILES): O=C(NCc1ccc(C(=O)NNCC2CC2)cc1)c1ccccc1
InChIKey: JJWVXYVGPAMOCE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 39.93 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.4, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CCCn1c(-c2cc(Br)c3onc(C)c3c2)nc2ccc(N3CCOCC3)cc21
InChIKey: BIHXZXSETXRMRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 455.36, ALogP 5.16, HBA 6, HBD 0, PSA 56.32, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(C(=O)CN4CCN(C(=O)c5ccccc5)CC4)CC3)c2c1
InChIKey: NTRFUQVWSMCNPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.65, ALogP 2.71, HBA 5, HBD 1, PSA 72.12, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1C(C)CCC2
InChIKey: PDYZUDAHLVBFJI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.56, ALogP 5.18, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccc(N3CCOCC3)c(O)c1)OC2=O
InChIKey: RDTWMPVMOMQYFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.42, ALogP 2.7, HBA 7, HBD 1, PSA 77.46, QED 0.79
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)ccn23)c2ccccc2n1
InChIKey: SGXWIIOEPKRLTN-BGYRXZFFSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.56, ALogP 5.53, HBA 6, HBD 0, PSA 55.55, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(Oc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: ISZZQXCPQRACKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 546.5, ALogP 7.47, HBA 3, HBD 0, PSA 43.37, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3CC2C)cc1
InChIKey: RGNMJPRQSRKZJG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 470.98, ALogP 4.42, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C[C@@H]1CC([C@H](O)CC2CC(=O)N(CC(=O)NC3C4CC5CC3CC(O)(C5)C4)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: MYUZMSYTAZGBHZ-HLIIQKOLSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of Legionella pneumophila Mip assessed as reduction in PPIase activity using succinyl-Ala-Leu-Pro-Phe-4-nitroanilide as substrate incubated for 4 mins by absorbance method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 488.63, ALogP 1.81, HBA 6, HBD 3, PSA 124.01, QED 0.49